Gene Association: GPX1

Protocatechuic acid, also known as protocatechuate or 3,4-dihydroxybenzoate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. The enzyme protocatechuate 3,4-dioxygenase uses 3,4-dihydroxybenzoate and O2 to produce 3-carboxy-cis,cis-muconate. Protocatechuic acid is a drug. In the analogous hardening of the cockroach ootheca, the phenolic substance concerned is protocatechuic acid. Protocatechuic acid is a mild, balsamic, and phenolic tasting compound. Outside of the human body, protocatechuic acid is found, on average, in the highest concentration in a few different foods, such as garden onions, cocoa powders, and star anises and in a lower concentration in lentils, liquors, and red raspberries. Protocatechuic acid has also been detected, but not quantified in several different foods, such as cloud ear fungus, american pokeweeds, common mushrooms, fruits, and feijoa. This could make protocatechuic acid a potential biomarker for the consumption of these foods. It is also found in Allium cepa (17,540 ppm). It is a major metabolite of antioxidant polyphenols found in green tea. Similarly, PCA was reported to increase proliferation and inhibit apoptosis of neural stem cells. In vitro testing documented antioxidant and anti-inflammatory activity of PCA, while liver protection in vivo was measured by chemical markers and histological assessment. 3,4-dihydroxybenzoic acid, also known as protocatechuic acid or 4-carboxy-1,2-dihydroxybenzene, belongs to hydroxybenzoic acid derivatives class of compounds. Those are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 3,4-dihydroxybenzoic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 3,4-dihydroxybenzoic acid can be synthesized from benzoic acid. 3,4-dihydroxybenzoic acid is also a parent compound for other transformation products, including but not limited to, methyl 3,4-dihydroxybenzoate, ethyl 3,4-dihydroxybenzoate, and 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose. 3,4-dihydroxybenzoic acid is a mild, balsamic, and phenolic tasting compound and can be found in a number of food items such as white mustard, grape wine, abalone, and asian pear, which makes 3,4-dihydroxybenzoic acid a potential biomarker for the consumption of these food products. 3,4-dihydroxybenzoic acid can be found primarily in blood, feces, and urine, as well as in human fibroblasts and testes tissues. 3,4-dihydroxybenzoic acid exists in all eukaryotes, ranging from yeast to humans. Protocatechuic acid (PCA) is a dihydroxybenzoic acid, a type of phenolic acid. It is a major metabolite of antioxidant polyphenols found in green tea. It has mixed effects on normal and cancer cells in in vitro and in vivo studies . 3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate. 3,4-Dihydroxybenzoic acid is a natural product found in Visnea mocanera, Amomum subulatum, and other organisms with data available. Protocatechuic acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Black Cohosh (part of); Vaccinium myrtillus Leaf (part of); Menyanthes trifoliata leaf (part of) ... View More ... A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. Protocatechuic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=99-50-3 (retrieved 2024-06-29) (CAS RN: 99-50-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Protocatechuic acid is a phenolic compound which exhibits neuroprotective effect. Protocatechuic acid is a phenolic compound which exhibits neuroprotective effect.

Thioctic acid

Viatris brand OF thioctic acid tromethamine

Lipoate, also known as lipoic acid or 6,8-thioctate, belongs to lipoic acids and derivatives class of compounds. Those are compounds containing a lipoic acid moiety (or a derivative thereof), which consists of a pentanoic acid (or derivative) attached to the C3 carbon atom of a 1,2-dithiolane ring. Lipoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Lipoate can be synthesized from octanoic acid. Lipoate can also be synthesized into lipoamide and lipoyl-AMP. Lipoate can be found in broccoli and spinach, which makes lipoate a potential biomarker for the consumption of these food products. Lipoate may be a unique E.coli metabolite. Lipoate is a non-carcinogenic (not listed by IARC) potentially toxic compound. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products Acquisition and generation of the data is financially supported in part by CREST/JST. D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].

linolenate(18:3)

(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

alpha-Linolenic acid (ALA) is a polyunsaturated fatty acid (PUFA). It is a member of the group of essential fatty acids called omega-3 fatty acids. alpha-Linolenic acid, in particular, is not synthesized by mammals and therefore is an essential dietary requirement for all mammals. Certain nuts (English walnuts) and vegetable oils (canola, soybean, flaxseed/linseed, olive) are particularly rich in alpha-linolenic acid. Omega-3 fatty acids get their name based on the location of one of their first double bond. In all omega-3 fatty acids, the first double bond is located between the third and fourth carbon atom counting from the methyl end of the fatty acid (n-3). Although humans and other mammals can synthesize saturated and some monounsaturated fatty acids from carbon groups in carbohydrates and proteins, they lack the enzymes necessary to insert a cis double bond at the n-6 or the n-3 position of a fatty acid. Omega-3 fatty acids like alpha-linolenic acid are important structural components of cell membranes. When incorporated into phospholipids, they affect cell membrane properties such as fluidity, flexibility, permeability, and the activity of membrane-bound enzymes. Omega-3 fatty acids can modulate the expression of a number of genes, including those involved with fatty acid metabolism and inflammation. alpha-Linolenic acid and other omega-3 fatty acids may regulate gene expression by interacting with specific transcription factors, including peroxisome proliferator-activated receptors (PPARs) and liver X receptors (LXRs). alpha-Linolenic acid is found to be associated with isovaleric acidemia, which is an inborn error of metabolism. α-Linolenic acid can be obtained by humans only through their diets. Humans lack the desaturase enzymes required for processing stearic acid into A-linoleic acid or other unsaturated fatty acids. Dietary α-linolenic acid is metabolized to stearidonic acid, a precursor to a collection of polyunsaturated 20-, 22-, 24-, etc fatty acids (eicosatetraenoic acid, eicosapentaenoic acid, docosapentaenoic acid, tetracosapentaenoic acid, 6,9,12,15,18,21-tetracosahexaenoic acid, docosahexaenoic acid).[12] Because the efficacy of n−3 long-chain polyunsaturated fatty acid (LC-PUFA) synthesis decreases down the cascade of α-linolenic acid conversion, DHA synthesis from α-linolenic acid is even more restricted than that of EPA.[13] Conversion of ALA to DHA is higher in women than in men.[14] α-Linolenic acid, also known as alpha-linolenic acid (ALA) (from Greek alpha meaning "first" and linon meaning flax), is an n−3, or omega-3, essential fatty acid. ALA is found in many seeds and oils, including flaxseed, walnuts, chia, hemp, and many common vegetable oils. In terms of its structure, it is named all-cis-9,12,15-octadecatrienoic acid.[2] In physiological literature, it is listed by its lipid number, 18:3 (n−3). It is a carboxylic acid with an 18-carbon chain and three cis double bonds. The first double bond is located at the third carbon from the methyl end of the fatty acid chain, known as the n end. Thus, α-linolenic acid is a polyunsaturated n−3 (omega-3) fatty acid. It is a regioisomer of gamma-linolenic acid (GLA), an 18:3 (n−6) fatty acid (i.e., a polyunsaturated omega-6 fatty acid with three double bonds). Alpha-linolenic acid is a linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has a role as a micronutrient, a nutraceutical and a mouse metabolite. It is an omega-3 fatty acid and a linolenic acid. It is a conjugate acid of an alpha-linolenate and a (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. Alpha-linolenic acid (ALA) is a polyunsaturated omega-3 fatty acid. It is a component of many common vegetable oils and is important to human nutrition. alpha-Linolenic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Linolenic Acid is a natural product found in Prunus mume, Dipteryx lacunifera, and other organisms with data available. Linolenic Acid is an essential fatty acid belonging to the omega-3 fatty acids group. It is highly concentrated in certain plant oils and has been reported to inhibit the synthesis of prostaglandin resulting in reduced inflammation and prevention of certain chronic diseases. Alpha-linolenic acid (ALA) is a polyunsaturated omega-3 fatty acid. It is a component of many common vegetable oils and is important to human nutrition. A fatty acid that is found in plants and involved in the formation of prostaglandins. Seed oils are the richest sources of α-linolenic acid, notably those of hempseed, chia, perilla, flaxseed (linseed oil), rapeseed (canola), and soybeans. α-Linolenic acid is also obtained from the thylakoid membranes in the leaves of Pisum sativum (pea leaves).[3] Plant chloroplasts consisting of more than 95 percent of photosynthetic thylakoid membranes are highly fluid due to the large abundance of ALA, evident as sharp resonances in high-resolution carbon-13 NMR spectra.[4] Some studies state that ALA remains stable during processing and cooking.[5] However, other studies state that ALA might not be suitable for baking as it will polymerize with itself, a feature exploited in paint with transition metal catalysts. Some ALA may also oxidize at baking temperatures. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1].

Trimethylglycine

Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt

C5H11NO2 (117.079)

Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium. Betaine is a methyl group donor that functions in the normal metabolic cycle of methionine. It is a naturally occurring choline derivative commonly ingested through diet, with a role in regulating cellular hydration and maintaining cell function. Homocystinuria is an inherited disorder that leads to the accumulation of homocysteine in plasma and urine. Currently, no treatments are available to correct the genetic causes of homocystinuria. However, in order to normalize homocysteine levels, patients can be treated with vitamin B6 ([pyridoxine]), vitamin B12 ([cobalamin]), [folate] and specific diets. Betaine reduces plasma homocysteine levels in patients with homocystinuria. Although it is present in many food products, the levels found there are insufficient to treat this condition. The FDA and EMA have approved the product Cystadane (betaine anhydrous, oral solution) for the treatment of homocystinuria, and the EMA has approved the use of Amversio (betaine anhydrous, oral powder). Betaine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Betaine is a Methylating Agent. The mechanism of action of betaine is as a Methylating Activity. Betaine is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. Betaine has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury. Betaine is a natural product found in Hypoestes phyllostachya, Barleria lupulina, and other organisms with data available. Betaine is a metabolite found in or produced by Saccharomyces cerevisiae. A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341) See also: Arnica montana Flower (part of); Betaine; panthenol (component of); Betaine; scutellaria baicalensis root (component of) ... View More ... A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D008082 - Lipotropic Agents Acquisition and generation of the data is financially supported in part by CREST/JST. D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; ML_ID 42 D005765 - Gastrointestinal Agents KEIO_ID B047

Salicylic acid

2-hydroxybenzoic acid

C7H6O3 (138.0317)

Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate. It is a colorless solid, it is a precursor to and a metabolite of aspirin (acetylsalicylic acid). It is a plant hormone. The name is from Latin salix for willow tree. It is an ingredient in some anti-acne products. Salts and esters of salicylic acid are known as salicylates. Salicylic acid modulates COX1 enzymatic activity to decrease the formation of pro-inflammatory prostaglandins. Salicylate may competitively inhibit prostaglandin formation. Salicylates antirheumatic (nonsteroidal anti-inflammatory) actions are a result of its analgesic and anti-inflammatory mechanisms. Salicylic acid works by causing the cells of the epidermis to slough off more readily, preventing pores from clogging up, and allowing room for new cell growth. Salicylic acid inhibits the oxidation of uridine-5-diphosphoglucose (UDPG) competitively with nicotinamide adenosine dinucleotide and noncompetitively with UDPG. It also competitively inhibits the transferring of glucuronyl group of uridine-5-phosphoglucuronic acid to the phenolic acceptor. The wound-healing retardation action of salicylates is probably due mainly to its inhibitory action on mucopolysaccharide synthesis. Salicylic acid is biosynthesized from the amino acid phenylalanine. In Arabidopsis thaliana, it can be synthesized via a phenylalanine-independent pathway. Salicylic acid is an odorless white to light tan solid. Sinks and mixes slowly with water. (USCG, 1999) Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate. A compound obtained from the bark of the white willow and wintergreen leaves, and also prepared synthetically. It has bacteriostatic, fungicidal, and keratolytic actions. Its salts, the salicylates, are used as analgesics. Salicylic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Salicylic Acid is a beta hydroxy acid that occurs as a natural compound in plants. It has direct activity as an anti-inflammatory agent and acts as a topical antibacterial agent due to its ability to promote exfoliation. A compound obtained from the bark of the white willow and wintergreen leaves, and also prepared synthetically. It has bacteriostatic, fungicidal, and keratolytic actions. Its salts, the salicylates, are used as analgesics. A compound obtained from the bark of the white willow and wintergreen leaves. It has bacteriostatic, fungicidal, and keratolytic actions. See also: Benzoic Acid (has active moiety); Methyl Salicylate (active moiety of); Benzyl salicylate (is active moiety of) ... View More ... A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. Salicylic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=69-72-7 (retrieved 2024-06-29) (CAS RN: 69-72-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Salicylic acid (2-Hydroxybenzoic acid) inhibits cyclo-oxygenase-2 (COX-2) activity independently of transcription factor (NF-κB) activation[1]. Salicylic acid (2-Hydroxybenzoic acid) inhibits cyclo-oxygenase-2 (COX-2) activity independently of transcription factor (NF-κB) activation[1].

L-2-Amino-3-(oxalylamino)propanoic acid

N-Oxalyl-L-alpha-beta-diaminopropionic acid (BOAA,ODAP)

C5H8N2O5 (176.0433)

L-2-Amino-3-(oxalylamino)propanoic acid is found in grass pea. L-2-Amino-3-(oxalylamino)propanoic acid is isolated from Panax notoginseng (sanchi Isolated from Panax notoginseng (sanchi). L-2-Amino-3-(oxalylamino)propanoic acid is found in tea and grass pea. L-2-Amino-3-(oxalylamino)propanoic acid is an alpha-amino acid. N(3)-oxalyl-L-2,3-diaminopropionic acid is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It is functionally related to a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-). Dencichin is a natural product found in Lathyrus latifolius and Lathyrus sativus with data available. See also: Panax notoginseng root (part of). Dencichin is a non-protein amino acid originally extracted from Panax notoginseng, and can inhibit HIF-prolyl hydroxylase-2 (PHD-2) activity.

Isoliquiritin

(E)-1-(2,4-Dihydroxyphenyl)-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)prop-2-en-1-one

C21H22O9 (418.1264)

Isoliquiritin is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2 and 4 and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a trans-chalcone. Isoliquiritin is a natural product found in Allium chinense, Portulaca oleracea, and other organisms with data available. See also: Glycyrrhiza Glabra (part of). Isoliquiritin is found in fruits. Isoliquiritin is isolated from Glycyrrhiza specie Isolated from Glycyrrhiza subspecies Isoliquiritin is found in tea and fruits. Isoliquiritin, isolated from Licorice Root, inhibits angiogenesis and tube formation. Isoliquiritin also exhibits antidepressant-like effects and antifungal activity[1][2][3]. Isoliquiritin, isolated from Licorice Root, inhibits angiogenesis and tube formation. Isoliquiritin also exhibits antidepressant-like effects and antifungal activity[1][2][3].

Ursolic acid

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

C30H48O3 (456.3603)

Ursolic acid is a ubiquitous triterpenoid in plant kingdom, medicinal herbs, and is an integral part of the human diet. During the last decade over 700 research articles have been published on triterpenoids research, reflecting tremendous interest and progress in our understanding of these compounds. This included the isolation and purification of these tritepernoids from various plants and herbs, the chemical modifications to make more effective and water soluble derivatives, the pharmacological research on their beneficial effects, the toxicity studies, and the clinical use of these triterpenoids in various diseases including anticancer chemotherapies. Ursolic acid (UA), a pentacyclic triterpene acid, has been isolated from many kinds of medicinal plants, such as Eriobotrya japonica, Rosmarinns officinalis, Melaleuca leucadendron, Ocimum sanctum and Glechoma hederaceae. UA has been reported to produce antitumor activities and antioxidant activity, and is reported to have an antioxidant activity. UA may play an important role in regulating the apoptosis induced by high glucose presumably through scavenging of ROS (reactive oxygen species). It has been found recently that ursolic acid treatment affects growth and apoptosis in cancer cells. (PMID: 15994040, 17516235, 17213663). Ursolic acid is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite and a geroprotector. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane. Ursolic acid is a natural product found in Gladiolus italicus, Freziera, and other organisms with data available. Ursolic Acid is a pentacyclic triterpenoid found in various fruits, vegetables and medicinal herbs, with a variety of potential pharmacologic activities including anti-inflammatory, antioxidative, antiviral, serum lipid-lowering, and antineoplastic activities. Upon administration, ursolic acid may promote apoptosis and inhibit cancer cell proliferation through multiple mechanisms. This may include the regulation of mitochondrial function through various pathways including the ROCK/PTEN and p53 pathways, the suppression of the nuclear factor-kappa B (NF-kB) pathways, and the increase in caspase-3, caspase-8 and caspase-9 activities. See also: Holy basil leaf (part of); Jujube fruit (part of); Lagerstroemia speciosa leaf (part of). D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent Found in wax of apples, pears and other fruits. V. widely distributed in plants D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents D000890 - Anti-Infective Agents D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors 3-Epiursolic Acid is a triterpenoid that can be isolated from Eriobotrya japonica, acts as a competitive inhibitor of cathepsin L (IC50, 6.5 μM; Ki, 19.5 μM), with no obvious effect on cathepsin B[1]. 3-Epiursolic Acid is a triterpenoid that can be isolated from Eriobotrya japonica, acts as a competitive inhibitor of cathepsin L (IC50, 6.5 μM; Ki, 19.5 μM), with no obvious effect on cathepsin B[1]. Ursolic acid (Prunol) is a natural pentacyclic triterpenoid carboxylic acid, exerts anti-tumor effects and is an effective compound for cancer prevention and therapy. Ursolic acid (Prunol) is a natural pentacyclic triterpenoid carboxylic acid, exerts anti-tumor effects and is an effective compound for cancer prevention and therapy.

Notopterol

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-

C21H22O5 (354.1467)

Notopterol is a furanocoumarin. Notopterol is a natural product found in Hansenia forbesii and Hansenia weberbaueriana with data available. Notopterol is a coumarin extracted from N. incisum. Notopterol induces apoptosis and has antipyretic, analgesic and anti-inflammatory effects. Notopterol is used for acute myeloid leukemia (AML)[1]. Notopterol is a coumarin extracted from N. incisum. Notopterol induces apoptosis and has antipyretic, analgesic and anti-inflammatory effects. Notopterol is used for acute myeloid leukemia (AML)[1].

Amygdaloside

(R)-2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile

C20H27NO11 (457.1584)

Amygdalin is found in almond. Bitter glycoside of the Rosaceae, found especially in kernels of cherries, peaches and apricots. Amygdalin is present in cold pressed bitter almond oil from the above sources prior to enzymic hydolysis and steam distillation for food use Amygdalin , C20H27NO11, is a glycoside initially isolated from the seeds of the tree Prunus dulcis, also known as bitter almonds, by Pierre-Jean Robiquet and A. F. Boutron-Charlard in 1803, and subsequently investigated by Liebig and Wohler in 1830, and others. Several other related species in the genus of Prunus, including apricot (Prunus armeniaca) and black cherry (Prunus serotina), also contain amygdalin. It was promoted as a cancer cure by Ernst T. Krebs under the name "Vitamin B17", but studies have found it to be ineffective. Amygdalin is sometimes confounded with laevomandelonitrile, also called laetrile for short; however, amygdalin and laetrile are different chemical compounds (R)-amygdalin is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is functionally related to a (R)-mandelonitrile. D-Amygdalin is a natural product found in Prunus spinosa, Gerbera jamesonii, and other organisms with data available. Amygdalin is a cyanogenic glucoside isolated from almonds and seeds of other plants of the family Rosaceae. Amygdalin is converted by plant emulsin (a combination of a glucosidase and a nitrilase) or hydrochloric acid into benzaldehyde, D-glucose, and hydrocyanic acid. (NCI04) A cyanogenic glycoside found in the seeds of Rosaceae. Amygdalin is a bitter glycoside of the Rosaceae, found in sources such as kernels of cherries, peaches and apricots. Present in cold pressed bitter almond oil from the these sources prior to enzymic hydolysis and steam distillation for food use. Amygdalin can also be found in passion fruit. C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C29724 - Cyanoglycoside Agent D000970 - Antineoplastic Agents C1907 - Drug, Natural Product Amygdalin is a plant glucoside isolated from the stones of rosaceous fruits, such as apricots, peaches, almond, cherries, and plums. Amygdalin is a plant glucoside isolated from the stones of rosaceous fruits, such as apricots, peaches, almond, cherries, and plums.

Chlorogenic acid

Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)

C16H18O9 (354.0951)

Chlorogenic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It is functionally related to a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate. Chlorogenic Acid has been used in trials studying the treatment of Advanced Cancer and Impaired Glucose Tolerance. Chlorogenic Acid is a natural product found in Pavetta indica, Fragaria nipponica, and other organisms with data available. Chlorogenic Acid is a polyphenol and the ester of caffeic acid and quinic acid that is found in coffee and black tea, with potential antioxidant and chemopreventive activities. Chlorogenic acid scavenges free radicals, which inhibits DNA damage and may protect against the induction of carcinogenesis. In addition, this agent may upregulate the expression of genes involved in the activation of the immune system and enhances activation and proliferation of cytotoxic T-lymphocytes, macrophages, and natural killer cells. Chlorogenic acid also inhibits the activity of matrix metalloproteinases. A naturally occurring phenolic acid which is a carcinogenic inhibitor. It has also been shown to prevent paraquat-induced oxidative stress in rats. (From J Chromatogr A 1996;741(2):223-31; Biosci Biotechnol Biochem 1996;60(5):765-68). See also: Arctium lappa Root (part of); Cynara scolymus leaf (part of); Lonicera japonica flower (part of) ... View More ... Chlorogenic acid is an ester of caffeic acid and quinic acid. Chlorogenic acid is the major polyphenolic compound in coffee, isolated from the leaves and fruits of dicotyledonous plants. This compound, long known as an antioxidant, also slows the release of glucose into the bloodstream after a meal. Coffee is a complex mixture of chemicals that provides significant amounts of chlorogenic acid. The chlorogenic acid content of a 200 ml (7-oz) cup of coffee has been reported to range from 70-350 mg, which would provide about 35-175 mg of caffeic acid. The results of epidemiological research suggest that coffee consumption may help prevent several chronic diseases, including type 2 diabetes mellitus, Parkinsons disease and liver disease (cirrhosis and hepatocellular carcinoma). Most prospective cohort studies have not found coffee consumption to be associated with significantly increased cardiovascular disease risk. However, coffee consumption is associated with increases in several cardiovascular disease risk factors, including blood pressure and plasma homocysteine. At present, there is little evidence that coffee consumption increases the risk of cancer. (PMID:16507475, 17368041). A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. [Raw Data] CBA08_Chlorogenic-aci_pos_10eV_1-1_01_209.txt [Raw Data] CBA08_Chlorogenic-aci_neg_30eV_1-1_01_218.txt [Raw Data] CBA08_Chlorogenic-aci_neg_20eV_1-1_01_217.txt [Raw Data] CBA08_Chlorogenic-aci_pos_30eV_1-1_01_211.txt [Raw Data] CBA08_Chlorogenic-aci_neg_40eV_1-1_01_219.txt [Raw Data] CBA08_Chlorogenic-aci_pos_20eV_1-1_01_210.txt [Raw Data] CBA08_Chlorogenic-aci_pos_50eV_1-1_01_213.txt [Raw Data] CBA08_Chlorogenic-aci_neg_50eV_1-1_01_220.txt [Raw Data] CBA08_Chlorogenic-aci_neg_10eV_1-1_01_216.txt [Raw Data] CBA08_Chlorogenic-aci_pos_40eV_1-1_01_212.txt Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb. It is an orally active antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension compound[1][2][3]. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension.

Caffeic acid

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Caffeic acid is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxycinnamic acid and a member of catechols. Caffeic Acid is a natural product found in Pavetta indica, Eupatorium cannabinum, and other organisms with data available. Caffeic Acid is an orally bioavailable, hydroxycinnamic acid derivative and polyphenol, with potential anti-oxidant, anti-inflammatory, and antineoplastic activities. Upon administration, caffeic acid acts as an antioxidant and prevents oxidative stress, thereby preventing DNA damage induced by free radicals. Caffeic acid targets and inhibits the histone demethylase (HDM) oncoprotein gene amplified in squamous cell carcinoma 1 (GASC1; JMJD2C; KDM4C) and inhibits cancer cell proliferation. GASC1, a member of the KDM4 subgroup of Jumonji (Jmj) domain-containing proteins, demethylates trimethylated lysine 9 and lysine 36 on histone H3 (H3K9 and H3K36), and plays a key role in tumor cell development. Caffeic acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Black Cohosh (part of); Arctium lappa Root (part of); Comfrey Leaf (part of) ... View More ... 3,4-Dihydroxy-trans-cinnamate, also known as trans-Caffeate, is a polyphenol present in normal human urine positively correlated to coffee consumption and influenced by the dietary intake of diverse types of food (PMID:16870009). trans-Caffeic acid is found in many foods, some of which are flaxseed, cereal and cereal products, common grape, fruits, and common sage. It is also found in wine and coffee in free and conjugated forms. Caffeic acid (CAS: 331-39-5) is a polyphenol present in normal human urine positively correlated to coffee consumption and influenced by the dietary intake of diverse types of food (PMID:16870009). Caffeic acid has been found to be a microbial metabolite of Escherichia (PMID: 28396925). Caffeic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=331-39-5 (retrieved 2024-06-28) (CAS RN: 331-39-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO).

L-Proline

pyrrolidine-2-carboxylic acid

C5H9NO2 (115.0633)

Proline (Pro), also known as L-proline is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. Proline is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Proline is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. Proline is derived from the amino acid L-glutamate in which glutamate-5-semialdehyde is first formed by glutamate 5-kinase and glutamate-5-semialdehyde dehydrogenase (which requires NADH or NADPH). This semialdehyde can then either spontaneously cyclize to form 1-pyrroline-5-carboxylic acid, which is reduced to proline by pyrroline-5-carboxylate reductase, or turned into ornithine by ornithine aminotransferase, followed by cyclization by ornithine cyclodeaminase to form proline. L-Proline has been found to act as a weak agonist of the glycine receptor and of both NMDA and non-NMDA ionotropic glutamate receptors. It has been proposed to be a potential endogenous excitotoxin/neurotoxin. Studies in rats have shown that when injected into the brain, proline non-selectively destroys pyramidal and granule cells (PMID: 3409032 ). Therefore, under certain conditions proline can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of proline are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. People with hyperprolinemia type I often do not show any symptoms even though they have proline levels in their blood between 3 and 10 times the normal level. Some individuals with hyperprolinemia type I exhibit seizures, intellectual disability, or other neurological or psychiatric problems. Hyperprolinemia type II results in proline levels in the blood between 10 and 15 times higher than normal, and high levels of a related compound called pyrroline-5-carboxylate. Hyperprolinemia type II has signs and symptoms that vary in severity and is more likely than type I to involve seizures or intellectual disability. L-proline is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has a role as a micronutrient, a nutraceutical, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a member of compatible osmolytes. It is a glutamine family amino acid, a proteinogenic amino acid, a proline and a L-alpha-amino acid. It is a conjugate base of a L-prolinium. It is a conjugate acid of a L-prolinate. It is an enantiomer of a D-proline. It is a tautomer of a L-proline zwitterion. Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. L-Proline is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Proline is a cyclic, nonessential amino acid (actually, an imino acid) in humans (synthesized from glutamic acid and other amino acids), Proline is a constituent of many proteins. Found in high concentrations in collagen, proline constitutes almost a third of the residues. Collagen is the main supportive protein of skin, tendons, bones, and connective tissue and promotes their health and healing. (NCI04) L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons. Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. Flavouring ingredient; dietary supplement L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.

Melamine

2,4,6-triamino-1,3,5-triazine;melamine;1,3,5-triazine-2,4,6-triamine;[1,3,5]triazine-2,4,6-triamine;s-triazine, 4,6-diamino-1,2-dihydro-2-imino-;2,4,6-triamino-1,3,5-triazine melamine 1,3,5-triazine-2,4,6-triamine [1,3,5]triazine-2,4,6-triamine s-triazine, 4,6-diamino-1,2-dihydro-2-imino-

C3H6N6 (126.0654)

Melamine is an organic base and a trimer of cyanamide, with a 1,3,5-triazine skeleton. Like cyanamide, it contains 66\\\% nitrogen by mass and, if mixed with resins, has fire retardant properties due to its release of nitrogen gas when burned or charred, and has several other industrial uses. Melamine is also a metabolite of cyromazine, a pesticide. It is formed in the body of mammals who have ingested cyromazine. It has been reported that cyromazine can also be converted to melamine in plants. Melamine is combined with formaldehyde to produce melamine resin, a very durable thermosetting plastic used in Formica, and melamine foam, a polymeric cleaning product. The end products include countertops, dry erase boards, fabrics, glues, housewares, dinnerware, cooking spoons, guitar saddles, guitar nuts, acoustic foam paneling, and flame retardants. Melamine is one of the major components in Pigment Yellow 150, a colorant in inks and plastics. Melamine is sometimes illegally added to food products in order to increase the apparent protein content. Standard tests, such as the Kjeldahl and Dumas tests, estimate protein levels by measuring the nitrogen content, so they can be misled by adding nitrogen-rich compounds such as melamine.There is an instrument (SPRINT) developed by the company CEM Corp that allows the determination of protein content directly in some applications; this cannot be fooled by adding melamine in the sample. Ultrasound-assisted extractive electrospray ionization mass spectrometry (EESI-MS) has been developed at ETH Zurich (Switzerland) by Zhu et al., (2008) for a rapid detection of melamine in untreated food samples. Ultrasounds are used to nebulize the melamine-containing liquids into a fine spray. The spray is then ionised by extractive electrospray ionisation (EESI) and analysed using tandem mass spectrometry (MS/MS). An analysis requires 30 seconds per sample. The limit of detection of melamine is a few nanograms of melamine per gram of milk. Crystallization and washing of melamine generates a considerable amount of waste water, which is a pollutant if discharged directly into the environment. The waste water may be concentrated into a solid (1.5-5\\\% of the weight) for easier disposal. The solid may contain approximately 70\\\% melamine, 23\\\% oxytriazines (ammeline, ammelide, and cyanuric acid), 0.7\\\% polycondensates (melem, melam, and melon). In the Eurotecnica process, however, there is no solid waste and the contaminants are decomposed to ammonia and carbon dioxide and sent as off gas to the upstream urea plant; accordingly, the waste water can be recycled to the melamine plant itself or used as clean cooling water make-up. Melamine also enters the fabrication of melamine poly-sulfonate used as superplasticizer for making high-resistance concrete. Sulfonated melamine formaldehyde (SMF) is a polymer used as cement admixture to reduce the water content in concrete while increasing the fluidity and the workability of the mix during its handling and pouring. It results in concrete with a lower porosity and a higher mechanical strength, exhibiting an improved resistance to aggressive environments and a longer life-time. Melamine appears as colorless to white monoclinic crystals or prisms or white powder. Sublimes when gently heated. (NTP, 1992) Melamine is a trimer of cyanamide, with a 1,3,5-triazine skeleton. It has a role as a xenobiotic metabolite. It is functionally related to a cyanamide. It is a conjugate base of a melamine(1+). Melamine is a natural product found in Euglena gracilis, Aeromonas veronii, and Apis cerana with data available. Melamine is an organic base and a trimer of cyanamide, with a 1,3,5-triazine skeleton. Like cyanamide, it contains 66\\\% nitrogen by mass and, if mixed with resins, has fire retardant properties due to its release of nitrogen gas when burned or charred, and has several other industrial uses. Melamine is also a metabolite of cyromazine, a pesticide. It is formed in the body of mammals who have ingested cyromazine. It has been reported that cyromazine can also be converted to melamine in plants. Melamine is described as Harmful if swallowed, inhaled or absorbed through the skin. Chronic exposure may cause cancer or reproductive damage. Eye, skin and respiratory irritant. However, the short-term lethal dose is on a par with common table salt with an LD50 of more than 3 grams per kilogram of bodyweight.[15] U.S. Food and Drug Administration (FDA) scientists explained that when melamine and cyanuric acid are absorbed into the bloodstream, they concentrate and interact in the urine-filled renal tubules, then crystallize and form large numbers of round, yellow crystals, which in turn block and damage the renal cells that line the tubes, causing the kidneys to malfunction. A trimer of cyanamide, with a 1,3,5-triazine skeleton. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3151 CONFIDENCE standard compound; INTERNAL_ID 8699 CONFIDENCE standard compound; INTERNAL_ID 3870 Melamine is a metabolite?of?cyromazine. Melamine is a intermediate for the synthesis of melamine resin and plastic materials[1].

Taurine

2-aminoethanesulfonic acid

C2H7NO3S (125.0147)

Essential nutrient obtained from diet and by in vivo synthysis from methionine and cysteine. Present in meats, fish, legumes, human milk, molluscs and other foods. Dietary supplement, e.g. in Red Bull drink. Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurines anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurines role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney fa... Taurine is a sulfur amino acid like methionine, cystine, cysteine, and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent, in part, on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder, and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions including serving as a neurotransmitter in the brain, a stabilizer of cell membranes, and a facilitator in the transport of ions such as sodium, potassium, calcium, and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants, neonates fed formula milk, and various disease states. Several inborn errors of taurine metabolism have been described. Perry syndrome is an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through three generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression that was not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion, and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally (OMIM: 168605). Hypertaurinuric cardiomyopathy describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In two with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled (OMIM: 145350). Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurines anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc, and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is that taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurines role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e. depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure, and others (http://www.dcnutrition.com/AminoAcids/). Moreover, taurine is found to be associated with maple syrup uri... Large white crystals or white powder. Taurine is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion. Taurine, whose chemical name is 2-aminoethanesulfonic acid, is one of the most abundant amino acids in several organs. It plays important role in essential biological processes. This conditional amino acid can be either be manufactured by the body or obtained in the diet mainly by the consumption of fish and meat. The supplements containing taurine were FDA approved by 1984 and they are hypertonic injections composed by cristalline amino acids. Taurine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). A conditionally essential nutrient, important during mammalian development. It is present in milk but is isolated mostly from ox bile and strongly conjugates bile acids. See also: ... View More ... An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. [Spectral] Taurine (exact mass = 125.01466) and L-Threonine (exact mass = 119.05824) and 4-Hydroxy-L-proline (exact mass = 131.05824) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Taurine (exact mass = 125.01466) and L-Glutamate (exact mass = 147.05316) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Taurine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=107-35-7 (retrieved 2024-06-29) (CAS RN: 107-35-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Taurine, a sulphur-containing amino acid and an organic osmolyte involved in cell volume regulation, provides a substrate for the formation of bile salts, and plays a role in the modulation of intracellular free calcium concentration. Taurine has the ability to activate autophagy in adipocytes[1][2][3]. Taurine, a sulphur-containing amino acid and an organic osmolyte involved in cell volume regulation, provides a substrate for the formation of bile salts, and plays a role in the modulation of intracellular free calcium concentration. Taurine has the ability to activate autophagy in adipocytes[1][2][3].

Resveratrol

(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol

Resveratrol is a stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4 by hydroxy groups. It has a role as a phytoalexin, an antioxidant, a glioma-associated oncogene inhibitor and a geroprotector. It is a stilbenol, a polyphenol and a member of resorcinols. Resveratrol (3,5,4-trihydroxystilbene) is a polyphenolic phytoalexin. It is a stilbenoid, a derivate of stilbene, and is produced in plants with the help of the enzyme stilbene synthase. It exists as cis-(Z) and trans-(E) isomers. The trans- form can undergo isomerisation to the cis- form when heated or exposed to ultraviolet irradiation. In a 2004 issue of Science, Dr. Sinclair of Harvard University said resveratrol is not an easy molecule to protect from oxidation. It has been claimed that it is readily degraded by exposure to light, heat, and oxygen. However, studies find that Trans-resveratrol undergoes negligible oxidation in normal atmosphere at room temperature. Resveratrol is a plant polyphenol found in high concentrations in red grapes that has been proposed as a treatment for hyperlipidemia and to prevent fatty liver, diabetes, atherosclerosis and aging. Resveratrol use has not been associated with serum enzyme elevations or with clinically apparent liver injury. Resveratrol is a natural product found in Vitis rotundifolia, Vitis amurensis, and other organisms with data available. Resveratrol is a phytoalexin derived from grapes and other food products with antioxidant and potential chemopreventive activities. Resveratrol induces phase II drug-metabolizing enzymes (anti-initiation activity); mediates anti-inflammatory effects and inhibits cyclooxygenase and hydroperoxidase functions (anti-promotion activity); and induces promyelocytic leukemia cell differentiation (anti-progression activity), thereby exhibiting activities in three major steps of carcinogenesis. This agent may inhibit TNF-induced activation of NF-kappaB in a dose- and time-dependent manner. (NCI05) Resveratrol is a metabolite found in or produced by Saccharomyces cerevisiae. A stilbene and non-flavonoid polyphenol produced by various plants including grapes and blueberries. It has anti-oxidant, anti-inflammatory, cardioprotective, anti-mutagenic, and anti-carcinogenic properties. It also inhibits platelet aggregation and the activity of several DNA HELICASES in vitro. Resveratrol is a polyphenolic phytoalexin. It is also classified as a stilbenoid, a derivate of stilbene, and is produced in plants with the help of the enzyme stilbene synthase. The levels of resveratrol found in food vary greatly. Red wine contains between 0.2 and 5.8 mg/L depending on the grape variety, while white wine has much less. The reason for this difference is that red wine is fermented with grape skins, allowing the wine to absorb the resveratrol, whereas white wine is fermented after the skin has been removed. Resveratrol is also sold as a nutritional supplement. A number of beneficial health effects, such as anti-cancer, antiviral, neuroprotective, anti-aging, anti-inflammatory, and life-prolonging effects have been reported for resveratrol. The fact that resveratrol is found in the skin of red grapes and as a constituent of red wine may explain the "French paradox". This paradox is based on the observation that the incidence of coronary heart disease is relatively low in southern France despite high dietary intake of saturated fats. Resveratrol is thought to achieve these cardioprotective effects by a number of different routes: (1) inhibition of vascular cell adhesion molecule expression; (2) inhibition of vascular smooth muscle cell proliferation; (3) stimulation of endothelial nitric oxide synthase (eNOS) activity; (4) inhibition of platelet aggregation; and (5) inhibition of LDL peroxidation (PMID: 17875315, 14676260, 9678525). Resveratrol is a biomarker for the consumption of grapes and raisins. A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4 by hydroxy groups. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors C1892 - Chemopreventive Agent > C54630 - Phase II Enzymes Inducer D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9638; ORIGINAL_PRECURSOR_SCAN_NO 9635 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9607; ORIGINAL_PRECURSOR_SCAN_NO 9606 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9642; ORIGINAL_PRECURSOR_SCAN_NO 9638 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4383; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4396; ORIGINAL_PRECURSOR_SCAN_NO 4394 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4376 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9641; ORIGINAL_PRECURSOR_SCAN_NO 9638 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4375; ORIGINAL_PRECURSOR_SCAN_NO 4373 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9614; ORIGINAL_PRECURSOR_SCAN_NO 9611 CONFIDENCE standard compound; INTERNAL_ID 1110; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4398; ORIGINAL_PRECURSOR_SCAN_NO 4397 IPB_RECORD: 1781; CONFIDENCE confident structure IPB_RECORD: 321; CONFIDENCE confident structure Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7].

Hesperetin

(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperetin)

C16H14O6 (302.079)

Hesperetin, also known as prestwick_908 or YSO2, belongs to the class of organic compounds known as 4-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4 atom of the flavonoid backbone. Thus, hesperetin is considered to be a flavonoid lipid molecule. Hesperetin also seems to upregulate the LDL receptor. Hesperetin, in the form of its glycoside , is the predominant flavonoid in lemons and oranges. Hesperetin is a drug which is used for lowering cholesterol and, possibly, otherwise favorably affecting lipids. In vitro research also suggests the possibility that hesperetin might have some anticancer effects and that it might have some anti-aromatase activity. Hesperetin is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hesperetin is a bitter tasting compound. Hesperetin is found, on average, in the highest concentration within a few different foods, such as limes, persian limes, and sweet oranges and in a lower concentration in pummelo, welsh onions, and lemons. Hesperetin has also been detected, but not quantified, in several different foods, such as yellow bell peppers, carrots, rapinis, hazelnuts, and beers. Hesperetin is a biomarker for the consumption of citrus fruits. Hesperetin reduces or inhibits the activity of acyl-coenzyme A:cholesterol acyltransferase genes (ACAT1 and ACAT2) and it reduces microsomal triglyceride transfer protein (MTP) activity. Hesperetin is a trihydroxyflavanone having the three hydroxy gropus located at the 3-, 5- and 7-positions and an additional methoxy substituent at the 4-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3-hydroxyflavanones and a member of 4-methoxyflavanones. It is a conjugate acid of a hesperetin(1-). Hesperetin belongs to the flavanone class of flavonoids. Hesperetin, in the form of its glycoside [hesperidin], is the predominant flavonoid in lemons and oranges. Hesperetin is a natural product found in Brassica oleracea var. sabauda, Dalbergia parviflora, and other organisms with data available. Isolated from Mentha (peppermint) and numerous Citrussubspecies, with lemons, tangerines and oranges being especially good sources. Nutriceutical with anti-cancer props. Glycosides also widely distributed A trihydroxyflavanone having the three hydroxy gropus located at the 3-, 5- and 7-positions and an additional methoxy substituent at the 4-position. Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CB046_Hesperetin_pos_40eV_CB000021.txt [Raw Data] CB046_Hesperetin_pos_50eV_CB000021.txt [Raw Data] CB046_Hesperetin_pos_30eV_CB000021.txt [Raw Data] CB046_Hesperetin_pos_20eV_CB000021.txt [Raw Data] CB046_Hesperetin_pos_10eV_CB000021.txt [Raw Data] CB046_Hesperetin_neg_20eV_000014.txt [Raw Data] CB046_Hesperetin_neg_10eV_000014.txt [Raw Data] CB046_Hesperetin_neg_40eV_000014.txt [Raw Data] CB046_Hesperetin_neg_50eV_000014.txt [Raw Data] CB046_Hesperetin_neg_30eV_000014.txt Hesperetin is a natural flavanone, and acts as a potent and broad-spectrum inhibitor against human UGT activity. Hesperetin regulates apoptosis. Hesperetin is a natural flavanone, and acts as a potent and broad-spectrum inhibitor against human UGT activity. Hesperetin regulates apoptosis.

Quercetin

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

Quercetin appears as yellow needles or yellow powder. Converts to anhydrous form at 203-207 °F. Alcoholic solutions taste very bitter. (NTP, 1992) Quercetin is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3-, 4-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator, an Aurora kinase inhibitor and a geroprotector. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate. Quercetin is a flavonol widely distributed in plants. It is an antioxidant, like many other phenolic heterocyclic compounds. Glycosylated forms include RUTIN and quercetrin. Quercetin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Quercetin is a flavonoid found in many foods and herbs and is a regular component of a normal diet. Extracts of quercetin have been used to treat or prevent diverse conditions including cardiovascular disease, hypercholesterolemia, rheumatic diseases, infections and cancer but have not been shown to be effective in clinical trials for any medical condition. Quercetin as a nutritional supplement is well tolerated and has not been linked to serum enzyme elevations or to episodes of clinically apparent liver injury. Quercetin is a natural product found in Lotus ucrainicus, Visnea mocanera, and other organisms with data available. Quercetin is a polyphenolic flavonoid with potential chemopreventive activity. Quercetin, ubiquitous in plant food sources and a major bioflavonoid in the human diet, may produce antiproliferative effects resulting from the modulation of either EGFR or estrogen-receptor mediated signal transduction pathways. Although the mechanism of action of action is not fully known, the following effects have been described with this agent in vitro: decreased expression of mutant p53 protein and p21-ras oncogene, induction of cell cycle arrest at the G1 phase and inhibition of heat shock protein synthesis. This compound also demonstrates synergy and reversal of the multidrug resistance phenotype, when combined with chemotherapeutic drugs, in vitro. Quercetin also produces anti-inflammatory and anti-allergy effects mediated through the inhibition of the lipoxygenase and cyclooxygenase pathways, thereby preventing the production of pro-inflammatory mediators. Quercetin is a flavonoid widely distributed in many plants and fruits including red grapes, citrus fruit, tomato, broccoli and other leafy green vegetables, and a number of berries, including raspberries and cranberries. Quercetin itself (aglycone quercetin), as opposed to quercetin glycosides, is not a normal dietary component. Quercitin glycosides are converted to phenolic acids as they pass through the gastrointestinal tract. Quercetin has neither been confirmed scientifically as a specific therapeutic for any condition nor been approved by any regulatory agency. The U.S. Food and Drug Administration has not approved any health claims for quercetin. Nevertheless, the interest in dietary flavonoids has grown after the publication of several epidemiological studies showing an inverse correlation between dietary consumption of flavonols and flavones and reduced incidence and mortality from cardiovascular disease and cancer. In recent years, a large amount of experimental and some clinical data have accumulated regarding the effects of flavonoids on the endothelium under physiological and pathological conditions. The meta-analysis of seven prospective cohort studies concluded that the individuals in the top third of dietary flavonol intake are associated with a reduced risk of mortality from coronary heart disease as compared with those in the bottom third, after adju... Quercetin is a flavonoid widely distributed in many plants and fruits including red grapes, citrus fruit, tomato, broccoli and other leafy green vegetables, and a number of berries, including raspberries and cranberries. Quercetin itself (aglycone quercetin), as opposed to quercetin glycosides, is not a normal dietary component. Quercetin glycosides are converted to phenolic acids as they pass through the gastrointestinal tract. Quercetin has neither been confirmed scientifically as a specific therapeutic for any condition nor been approved by any regulatory agency. The U.S. Food and Drug Administration has not approved any health claims for quercetin. Nevertheless, the interest in dietary flavonoids has grown after the publication of several epidemiological studies showing an inverse correlation between dietary consumption of flavonols and flavones and reduced incidence and mortality from cardiovascular disease and cancer. In recent years, a large amount of experimental and some clinical data have accumulated regarding the effects of flavonoids on the endothelium under physiological and pathological conditions. The meta-analysis of seven prospective cohort studies concluded that the individuals in the top third of dietary flavonol intake are associated with a reduced risk of mortality from coronary heart disease as compared with those in the bottom third, after adjustment for known risk factors and other dietary components. A limited number of intervention studies with flavonoids and flavonoid containing foods and extracts has been performed in several pathological conditions (PMID:17015250). Quercetin is isolated from many plants, especially fruits, such as Helichrysum, Euphorbia and Karwinskia spp. Present in the Solanaceae, Rhamnaceae, Passifloraceae and many other families. For example detected in almost all studied Umbelliferae. Nutriceutical with antiinflammatory props. and a positive influence on the blood lipid profile. Found in a wide variety of foods especially apples, bee pollen, blackcurrants, capers, cocoa, cranberries, dock leaves, elderberries, fennel, lovage, red onions, ancho peppers, dill weed and tarragon. A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3-, 4-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 298; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4014; ORIGINAL_PRECURSOR_SCAN_NO 4012 INTERNAL_ID 298; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4011; ORIGINAL_PRECURSOR_SCAN_NO 4010 CONFIDENCE standard compound; INTERNAL_ID 298; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4019; ORIGINAL_PRECURSOR_SCAN_NO 4018 CONFIDENCE standard compound; INTERNAL_ID 298; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4017; ORIGINAL_PRECURSOR_SCAN_NO 4016 CONFIDENCE standard compound; INTERNAL_ID 298; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4011; ORIGINAL_PRECURSOR_SCAN_NO 4010 CONFIDENCE standard compound; INTERNAL_ID 298; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4096; ORIGINAL_PRECURSOR_SCAN_NO 4094 CONFIDENCE standard compound; INTERNAL_ID 298; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4024; ORIGINAL_PRECURSOR_SCAN_NO 4023 Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CB109_Quercetin_pos_30eV_CB000041.txt IPB_RECORD: 1761; CONFIDENCE confident structure [Raw Data] CB109_Quercetin_pos_10eV_CB000041.txt [Raw Data] CB109_Quercetin_pos_20eV_CB000041.txt [Raw Data] CB109_Quercetin_pos_40eV_CB000041.txt [Raw Data] CB109_Quercetin_pos_50eV_CB000041.txt IPB_RECORD: 161; CONFIDENCE confident structure [Raw Data] CB109_Quercetin_neg_40eV_000027.txt [Raw Data] CB109_Quercetin_neg_50eV_000027.txt [Raw Data] CB109_Quercetin_neg_20eV_000027.txt [Raw Data] CB109_Quercetin_neg_30eV_000027.txt [Raw Data] CB109_Quercetin_neg_10eV_000027.txt CONFIDENCE standard compound; INTERNAL_ID 124 CONFIDENCE standard compound; ML_ID 54 Quercetin, a natural flavonoid, is a stimulator of recombinant SIRT1 and also a PI3K inhibitor with IC50 of 2.4 μM, 3.0 μM and 5.4 μM for PI3K γ, PI3K δ and PI3K β, respectively[1]. Quercetin, a natural flavonoid, is a stimulator of recombinant SIRT1 and also a PI3K inhibitor with IC50 of 2.4 μM, 3.0 μM and 5.4 μM for PI3K γ, PI3K δ and PI3K β, respectively[1].

Tyrosol

4-hydroxy-Benzeneethanol;4-Hydroxyphenylethanol;beta-(4-Hydroxyphenyl)ethanol

C8H10O2 (138.0681)

Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed (PMID 15134375). Tyrosol is a microbial metabolite found in Bifidobacterium, Escherichia and Lactobacillus (PMID:28393285). 2-(4-hydroxyphenyl)ethanol is a phenol substituted at position 4 by a 2-hydroxyethyl group. It has a role as an anti-arrhythmia drug, an antioxidant, a cardiovascular drug, a protective agent, a fungal metabolite, a geroprotector and a plant metabolite. It is functionally related to a 2-phenylethanol. 2-(4-Hydroxyphenyl)ethanol is a natural product found in Thalictrum petaloideum, Casearia sylvestris, and other organisms with data available. Tyrosol is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Sedum roseum root (part of); Rhodiola crenulata root (part of). D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents A phenol substituted at position 4 by a 2-hydroxyethyl group. D020011 - Protective Agents > D000975 - Antioxidants Tyrosol is a derivative of phenethyl alcohol. Tyrosol attenuates pro-inflammatory cytokines from cultured astrocytes and NF-κB activation. Anti-oxidative and anti-inflammatory effects[1]. Tyrosol is a derivative of phenethyl alcohol. Tyrosol attenuates pro-inflammatory cytokines from cultured astrocytes and NF-κB activation. Anti-oxidative and anti-inflammatory effects[1].

Guaiazulene

1,4-dimethyl-7-propan-2-ylazulene

C15H18 (198.1408)

Guaiazulene is a sesquiterpene. It derives from a hydride of a guaiane. Guaiazulene is a natural product found in Mikania cordifolia, Santolina corsica, and other organisms with data available. obtained from essential oils, e.g. chamomile oil. 7-Isopropyl-1,4-dimethylazulene is found in many foods, some of which are fats and oils, fig, german camomile, and tea. 7-Isopropyl-1,4-dimethylazulene is found in fats and oils. 7-Isopropyl-1,4-dimethylazulene is obtained from essential oils, e.g. chamomile oil. S - Sensory organs > S01 - Ophthalmologicals Guaiazulene is present in several essential oils of medicinal and aromatic plants, with antioxidant activity. Guaiazulene has in vitro cytotoxic activity against neuron and N2a neuroblastom (N2a-NB) cells[1][2]. Guaiazulene. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=489-84-9 (retrieved 2024-11-06) (CAS RN: 489-84-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

beta-Carotene

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

Beta-carotene is a cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has a role as a biological pigment, a provitamin A, a plant metabolite, a human metabolite, a mouse metabolite, a cofactor, a ferroptosis inhibitor and an antioxidant. It is a cyclic carotene and a carotenoid beta-end derivative. Beta-carotene, with the molecular formula C40H56, belongs to the group of carotenoids consisting of isoprene units. The presence of long chains of conjugated double bonds donates beta-carotene with specific colors. It is the most abundant form of carotenoid and it is a precursor of the vitamin A. Beta-carotene is composed of two retinyl groups. It is an antioxidant that can be found in yellow, orange and green leafy vegetables and fruits. Under the FDA, beta-carotene is considered as a generally recognized as safe substance (GRAS). Beta-Carotene is a natural product found in Epicoccum nigrum, Lonicera japonica, and other organisms with data available. Beta-Carotene is a naturally-occurring retinol (vitamin A) precursor obtained from certain fruits and vegetables with potential antineoplastic and chemopreventive activities. As an anti-oxidant, beta carotene inhibits free-radical damage to DNA. This agent also induces cell differentiation and apoptosis of some tumor cell types, particularly in early stages of tumorigenesis, and enhances immune system activity by stimulating the release of natural killer cells, lymphocytes, and monocytes. (NCI04) beta-Carotene is a metabolite found in or produced by Saccharomyces cerevisiae. A carotenoid that is a precursor of VITAMIN A. Beta carotene is administered to reduce the severity of photosensitivity reactions in patients with erythropoietic protoporphyria (PORPHYRIA, ERYTHROPOIETIC). See also: Lycopene (part of); Broccoli (part of); Lycium barbarum fruit (part of). Beta-Carotene belongs to the class of organic compounds known as carotenes. These are a type of polyunsaturated hydrocarbon molecules containing eight consecutive isoprene units. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Beta-carotene is therefore considered to be an isoprenoid lipid molecule. Beta-carotene is a strongly coloured red-orange pigment abundant in fungi, plants, and fruits. It is synthesized biochemically from eight isoprene units and therefore has 40 carbons. Among the carotenes, beta-carotene is distinguished by having beta-rings at both ends of the molecule. Beta-Carotene is biosynthesized from geranylgeranyl pyrophosphate. It is the most common form of carotene in plants. In nature, Beta-carotene is a precursor (inactive form) to vitamin A. Vitamin A is produed via the action of beta-carotene 15,15-monooxygenase on carotenes. In mammals, carotenoid absorption is restricted to the duodenum of the small intestine and dependent on a class B scavenger receptor (SR-B1) membrane protein, which is also responsible for the absorption of vitamin E. One molecule of beta-carotene can be cleaved by the intestinal enzyme Beta-Beta-carotene 15,15-monooxygenase into two molecules of vitamin A. Beta-Carotene contributes to the orange color of many different fruits and vegetables. Vietnamese gac and crude palm oil are particularly rich sources, as are yellow and orange fruits, such as cantaloupe, mangoes, pumpkin, and papayas, and orange root vegetables such as carrots and sweet potatoes. Excess beta-carotene is predominantly stored in the fat tissues of the body. The most common side effect of excessive beta-carotene consumption is carotenodermia, a physically harmless condition that presents as a conspicuous orange skin tint arising from deposition of the carotenoid in the outermost layer of the epidermis. Yellow food colour, dietary supplement, nutrient, Vitamin A precursor. Nutriceutical with antioxidation props. beta-Carotene is found in many foods, some of which are summer savory, gram bean, sunburst squash (pattypan squash), and other bread product. A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. D - Dermatologicals > D02 - Emollients and protectives > D02B - Protectives against uv-radiation > D02BB - Protectives against uv-radiation for systemic use A - Alimentary tract and metabolism > A11 - Vitamins > A11C - Vitamin a and d, incl. combinations of the two > A11CA - Vitamin a, plain D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D018977 - Micronutrients > D014815 - Vitamins > D000072664 - Provitamins

Lycopene

2,6,8,10,12,14,16,18,20,22,24,26,30-Dotriacontatridecaene, 2,6,10,14,19,23,27,31-octamethyl-, (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-

Lycopene is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid psi-end derivative. Lycopene is a naturally occuring red carotenoid pigment that is responsible in red to pink colors seen in tomatoes, pink grapefruit, and other foods. Having a chemical formula of C40H56, lycopene is a tetraterpene assembled from eight isoprene units that are solely composed of carbon and hydrogen. Lycophene may undergo extensive isomerization that allows 1056 theoretical cis-trans configurations; however the all-trans configuration of lycopene is the most predominant isomer found in foods that gives the red hue. Lycopene is a non-essential human nutrient that is classified as a non-provitamin A carotenoid pigment since it lacks a terminal beta ionone ring and does not mediate vitamin A activity. However lycophene is a potent antioxidant molecule that scavenges reactive oxygen species (ROS) singlet oxygen. Tomato lycopene extract is used as a color additive in food products. Lycopene is a natural product found in Rhodobacter capsulatus, Afifella marina, and other organisms with data available. Lycopene is a linear, unsaturated hydrocarbon carotenoid, the major red pigment in fruits such as tomatoes, pink grapefruit, apricots, red oranges, watermelon, rosehips, and guava. As a class, carotenoids are pigment compounds found in photosynthetic organisms (plants, algae, and some types of fungus), and are chemically characterized by a large polyene chain containing 35-40 carbon atoms; some carotenoid polyene chains are terminated by two 6-carbon rings. In animals, carotenoids such as lycopene may possess antioxidant properties which may retard aging and many degenerative diseases. As an essential nutrient, lycopene is required in the animal diet. (NCI04) A carotenoid and red pigment produced by tomatoes, other red fruits and vegetables, and photosynthetic algae. It is a key intermediate in the biosynthesis of other carotenoids, and has antioxidant, anti-carcinogenic, radioprotective, and anti-inflammatory properties. Lycopene (molecular formula: C40H56) is a bright red carotenoid pigment. It is a phytochemical found in tomatoes and other red fruits. Lycopene is the most common carotenoid in the human body and is one of the most potent carotenoid antioxidants. Its name is derived from the tomatos species classification, Solanum lycopersicum. Lycopene is a terpene assembled from 8 isoprene units. Lycopene is the most powerful carotenoid quencher of singlet oxygen. Singlet oxygen from ultraviolet light is a primary cause of skin aging (Wikipedia). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids An acyclic carotene commonly obtained from tomatoes and other red fruits. D020011 - Protective Agents > D011837 - Radiation-Protective Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents It is used as food colouring

Lutein

(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

C40H56O2 (568.428)

Lutein is a common carotenoid xanthophyll found in nature. Carotenoids are among the most common pigments in nature and are natural lipid-soluble antioxidants. Lutein is one of the two carotenoids (the other is zeaxanthin) that accumulate in the eye lens and macular region of the retina with concentrations in the macula greater than those found in plasma and other tissues. Lutein and zeaxanthin have identical chemical formulas and are isomers, but they are not stereoisomers. The main difference between them is in the location of a double bond in one of the end rings. This difference gives lutein three chiral centers whereas zeaxanthin has two. A relationship between macular pigment optical density, a marker of lutein and zeaxanthin concentration in the macula, and lens optical density, an antecedent of cataractous changes, has been suggested. The xanthophylls may act to protect the eye from ultraviolet phototoxicity via quenching reactive oxygen species and/or other mechanisms. Some observational studies have shown that generous intakes of lutein and zeaxanthin, particularly from certain xanthophyll-rich foods like spinach, broccoli, and eggs, are associated with a significant reduction in the risk for cataracts (up to 20\\\\\%) and age-related macular degeneration (up to 40\\\\\%). While the pathophysiology of cataract and age-related macular degeneration is complex and contains both environmental and genetic components, research studies suggest dietary factors including antioxidant vitamins and xanthophylls may contribute to a reduction in the risk of these degenerative eye diseases. Further research is necessary to confirm these observations (PMID: 11023002). Lutein is a carotenol. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a (6R)-beta,epsilon-carotene. Lutein is an xanthophyll and one of 600 known naturally occurring carotenoids. Lutein is synthesized only by plants and like other xanthophylls is found in high quantities in green leafy vegetables such as spinach, kale and yellow carrots. In green plants, xanthophylls act to modulate light energy and serve as non-photochemical quenching agents to deal with triplet chlorophyll (an excited form of chlorophyll), which is overproduced at very high light levels, during photosynthesis. Lutein is a natural product found in Eupatorium cannabinum, Hibiscus syriacus, and other organisms with data available. Lutein is lutein (LOO-teen) is a oxygenated carotenoid found in vegetables and fruits. lutein is found in the macula of the eye, where it is believed to act as a yellow filter. Lutein acts as an antioxidant, protecting cells against the damaging effects of free radicals. A xanthophyll found in the major LIGHT-HARVESTING PROTEIN COMPLEXES of plants. Dietary lutein accumulates in the MACULA LUTEA. See also: Calendula Officinalis Flower (part of); Corn (part of); Chicken; lutein (component of) ... View More ... Pigment from egg yolk and leaves. Found in all higher plants. Nutriceutical with anticancer and antioxidation props. Potentially useful for the treatment of age-related macular degeneration (AMD) of the eye Lutein A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=127-40-2 (retrieved 2024-07-12) (CAS RN: 127-40-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lutein (Xanthophyll) is a carotenoid with reported anti-inflammatory properties. A large body of evidence shows that lutein has several beneficial effects, especially on eye health[1]. Lutein exerts its biological activities, including anti-inflammation, anti-oxidase and anti-apoptosis, through effects on reactive oxygen species (ROS)[2][3]. Lutein is able to arrive in the brain and shows antidepressant-like and neuroprotective effects. Lutein is orally active[4]. Lutein (Xanthophyll) is a carotenoid with reported anti-inflammatory properties. A large body of evidence shows that lutein has several beneficial effects, especially on eye health[1]. Lutein exerts its biological activities, including anti-inflammation, anti-oxidase and anti-apoptosis, through effects on reactive oxygen species (ROS)[2][3]. Lutein is able to arrive in the brain and shows antidepressant-like and neuroprotective effects. Lutein is orally active[4].

Astaxanthin

3,3-Dihydroxy-beta,beta-carotene-4,4-dione;(S)-6-hydroxy-3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-enyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,4,4-trimethylcyclohex-2-enone;

C40H52O4 (596.3865)

Astaxanthin (pronounced as-tuh-zan-thin) is a carotenoid. It belongs to a larger class of phytochemicals known as terpenes. It is classified as a xanthophyll, which means "yellow leaves". Like many carotenoids, it is a colorful, lipid-soluble pigment. Astaxanthin is produced by microalgae, yeast, salmon, trout, krill, shrimp, crayfish, crustaceans, and the feathers of some birds. Professor Basil Weedon was the first to map the structure of astaxanthin.; Astaxanthin is the main carotenoid pigment found in aquatic animals. It is also found in some birds, such as flamingoes, quails, and other species. This carotenoid is included in many well-known seafoods such as salmon, trout, red seabream, shrimp, lobster, and fish eggs. Astaxanthin, similar to other carotenoids, cannot be synthesized by animals and must be provided in the diet. Mammals, including humans, lack the ability to synthesize astaxanthin or to convert dietary astaxanthin into vitamin A. Astaxanthin belongs to the xanthophyll class of carotenoids. It is closely related to beta-carotene, lutein, and zeaxanthin, sharing with them many of the general metabolic and physiological functions attributed to carotenoids. In addition, astaxanthin has unique chemical properties based on its molecular structure. The presence of the hydroxyl (OH) and keto (CdO) moieties on each ionone ring explains some of its unique features, namely, the ability to be esterified and a higher antioxidant activity and a more polar nature than other carotenoids. In its free form, astaxanthin is considerably unstable and particularly susceptible to oxidation. Hence it is found in nature either conjugated with proteins (e.g., salmon muscle or lobster exoskeleton) or esterified with one or two fatty acids (monoester and diester forms), which stabilize the molecule. Various astaxanthin isomers have been characterized on the basis of the configuration of the two hydroxyl groups on the molecule. the geometrical and optical isomers of astaxanthin are distributed selectively in different tissues and that levels of free astaxanthin in the liver are greater than the corresponding concentration in the plasma, suggesting concentrative uptake by the liver. Astaxanthin, similar to other carotenoids, is a very lipophilic compound and has a low oral bioavailability. This criterion has limited the ability to test this compound in well-defined rodent models of human disease. (PMID: 16562856); Astaxanthin is a carotenoid widely used in salmonid and crustacean aquaculture to provide the pink color characteristic of that species. This application has been well documented for over two decades and is currently the major market driver for the pigment. Additionally, astaxanthin also plays a key role as an intermediary in reproductive processes. Synthetic astaxanthin dominates the world market but recent interest in natural sources of the pigment has increased substantially. Common sources of natural astaxanthin are the green algae Haematococcus pluvialis, the red yeast, Phaffia rhodozyma, as well as crustacean byproducts. Astaxanthin possesses an unusual antioxidant activity which has caused a surge in the nutraceutical market for the encapsulated productand is) also, health benefits such as cardiovascular disease prevention, immune system boosting, bioactivity against Helycobacter pylori, and cataract prevention, have been associated with astaxanthin consumption. Research on the health benefits of astaxanthin is very recent and has mostly been performed in vitro or at the pre-clinical level with humans. (PMID: 16431409); Astaxanthin, unlike some carotenoids, does not convert to Vitamin A (retinol) in the human body. Too much Vitamin A is toxic for a human, but astaxanthin is not. However, it is a powerful antioxidant; it is claimed to be 10 times more capable than other carotenoids. However, other sources suggest astaxanthin has slightly lower antioxidant activity than other carotenoids.; While astaxanthin is a natural nutr... Astaxanthin is the main carotenoid pigment found in aquatic animals. It is also found in some birds, such as flamingoes, quails, and other species. This carotenoid is included in many well-known seafoods such as salmon, trout, red seabream, shrimp, lobster, and fish eggs. Astaxanthin, similar to other carotenoids, cannot be synthesized by animals and must be provided in the diet. Mammals, including humans, lack the ability to synthesize astaxanthin or to convert dietary astaxanthin into vitamin A. Astaxanthin belongs to the xanthophyll class of carotenoids. It is closely related to beta-carotene, lutein, and zeaxanthin, sharing with them many of the general metabolic and physiological functions attributed to carotenoids. In addition, astaxanthin has unique chemical properties based on its molecular structure. The presence of the hydroxyl (OH) and keto (CdO) moieties on each ionone ring explains some of its unique features, namely, the ability to be esterified and a higher antioxidant activity and a more polar nature than other carotenoids. In its free form, astaxanthin is considerably unstable and particularly susceptible to oxidation. Hence it is found in nature either conjugated with proteins (e.g. salmon muscle or lobster exoskeleton) or esterified with one or two fatty acids (monoester and diester forms) which stabilize the molecule. Various astaxanthin isomers have been characterized on the basis of the configuration of the two hydroxyl groups on the molecule. The geometrical and optical isomers of astaxanthin are distributed selectively in different tissues and levels of free astaxanthin in the liver are greater than the corresponding concentration in the plasma, suggesting concentrative uptake by the liver. Astaxanthin, similar to other carotenoids, is a very lipophilic compound and has a low oral bioavailability. This criterion has limited the ability to test this compound in well-defined rodent models of human disease (PMID: 16562856). Astaxanthin is a carotenoid widely used in salmonid and crustacean aquaculture to provide the pink colour characteristic of that species. This application has been well documented for over two decades and is currently the major market driver for the pigment. Additionally, astaxanthin also plays a key role as an intermediary in reproductive processes. Synthetic astaxanthin dominates the world market but recent interest in natural sources of the pigment has increased substantially. Common sources of natural astaxanthin are the green algae Haematococcus pluvialis (the red yeast), Phaffia rhodozyma, as well as crustacean byproducts. Astaxanthin possesses an unusual antioxidant activity which has caused a surge in the nutraceutical market for the encapsulated product. Also, health benefits such as cardiovascular disease prevention, immune system boosting, bioactivity against Helicobacter pylori, and cataract prevention, have been associated with astaxanthin consumption. Research on the health benefits of astaxanthin is very recent and has mostly been performed in vitro or at the pre-clinical level with humans (PMID: 16431409). Astaxanthin is used in fish farming to induce trout flesh colouring. Astaxanthin is a carotenone that consists of beta,beta-carotene-4,4-dione bearing two hydroxy substituents at positions 3 and 3 (the 3S,3S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene. Astaxanthin is a keto-carotenoid in the terpenes class of chemical compounds. It is classified as a xanthophyll but it is a carotenoid with no vitamin A activity. It is found in the majority of aquatic organisms with red pigment. Astaxanthin has shown to mediate anti-oxidant and anti-inflammatory actions. It may be found in fish feed or some animal food as a color additive. Astaxanthin is a natural product found in Ascidia zara, Linckia laevigata, and other organisms with data available. Astaxanthin is a natural and synthetic xanthophyll and nonprovitamin A carotenoid, with potential antioxidant, anti-inflammatory and antineoplastic activities. Upon administration, astaxanthin may act as an antioxidant and reduce oxidative stress, thereby preventing protein and lipid oxidation and DNA damage. By decreasing the production of reactive oxygen species (ROS) and free radicals, it may also prevent ROS-induced activation of nuclear factor-kappa B (NF-kB) transcription factor and the production of inflammatory cytokines such as interleukin-1beta (IL-1b), IL-6 and tumor necrosis factor-alpha (TNF-a). In addition, astaxanthin may inhibit cyclooxygenase-1 (COX-1) and nitric oxide (NO) activities, thereby reducing inflammation. Oxidative stress and inflammation play key roles in the pathogenesis of many diseases, including cardiovascular, neurological, autoimmune and neoplastic diseases. A carotenone that consists of beta,beta-carotene-4,4-dione bearing two hydroxy substituents at positions 3 and 3 (the 3S,3S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant C2140 - Adjuvant

Crocin

bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

C44H64O24 (976.3787)

Crocin is a water-soluble carotenoid pigment of saffron (Crocus sativus L.) that has been used as a spice for flavoring and coloring food preparations, and in Chinese traditional medicine as an anodyne or tranquilizer. Saffron is now used worldwide in folk medicine and is reputed to be useful in treating various human disorders such as heart and blood disorders. Stroke and heart attack are involved in reputed folkloric uses of saffron. Saffron is orally administrated as a decoction. Saffron extract exerts a protective effect on renal ischemia reperfusion induced oxidative damage in rats. Crocin suppresses tumor necrosis factor (TNF)alpha-induced apoptosis of pheochromocytoma (PC12) cells by modulating mRNA expressions of Bcl-2 family proteins, which trigger downstream signals culminating in caspase-3 activation followed by cell death. Depriving cultured PC12 cells of serum/glucose causes a rapid increase in cellular ceramide levels, followed by an increase in the risk of cell death. The accumulation of ceramide was found to depend on the activation of neutral sphingomyelinase (nSMase). Crocin prevented the activation of nSMase by enhancing the transcription of gamma-glutamylcysteinyl synthase, which contributes to a stable glutathione supply that blocks the activity of nSMase. (PMID: 17215084). Crocetin esters present in saffron stigmas and in Gardenia jasminoides Ellis fruit are the compounds responsible for their color. (PMID: 16448211). Crocin-1 is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term Crocin is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It is functionally related to a beta-D-gentiobiosyl crocetin and a gentiobiose. Crocin has been investigated for the treatment of Hyperglycemia, Metabolic Syndrome, Hypertriglyceridemia, and Hypercholesterolemia. Crocin is a natural product found in Gardenia jasminoides, Calycanthus, and other organisms with data available. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids The colouring principle of saffron Crocin (Crocin I) is a nutraceutical and the main constituent isolated from the stigmas of Crocus sativus with immense pharmacological properties as anti-inflammatory, anticancer, antidepressant and anticonvulsant[1]. Crocin (Crocin I) is a nutraceutical and the main constituent isolated from the stigmas of Crocus sativus with immense pharmacological properties as anti-inflammatory, anticancer, antidepressant and anticonvulsant[1].

Benzo[a]pyrene

pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

C20H12 (252.0939)

Benzo[a]pyrene appears as a liquid. Presents a threat to the environment. Immediate steps should be taken to limits its spread to the environment. Easily penetrates the soil and contaminates groundwater or nearby waterways. Benzo[a]pyrene is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite. Benzo[a]pyrene is a natural product found in Angelica sinensis and Homo sapiens with data available. 3,4-Benzpyrene is a crystalline, aromatic hydrocarbon consisting of five fused benzene rings and formed during the incomplete combustion of organic matter. 3,4-Benzpyrene is primarily found in gasoline and diesel exhaust, cigarette smoke, coal tar and coal tar pitch, charcoal-broiled foods and certain other foods, amino acids, fatty acids and carbohydrate pyrolysis products, soot smoke, creosote oil, petroleum asphalt and shale oils. This substance is used only for research purposes. 3,4-Benzpyrene is reasonably anticipated to be a human carcinogen. (NCI05) Benzo[a]pyrene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. It is one ingredient of cigarette. (L10) A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke. See also: Tobacco Leaf (part of) ... View More ... Benzo[a]pyrene, also known as 3,4-Benzopyrene or 3,4-BP, is classified as a member of the Benzopyrenes. Benzopyrenes are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Benzo[a]pyrene is formally rated as a carcinogenic (IARC 1) potentially toxic compound. Benzo[a]pyrene is a crystalline, aromatic hydrocarbon consisting of five fused benzene rings and formed during the incomplete combustion of organic matter. Benzo[a]pyrene is primarily found in gasoline and diesel exhaust, cigarette smoke, coal tar and coal tar pitch, charcoal-broiled foods and certain other foods, amino acids, fatty acids and carbohydrate pyrolysis products, soot smoke, creosote oil, petroleum asphalt and shale oils. This substance is used only for research purposes. Benzo[a]pyrene is reasonably anticipated to be a human carcinogen (NCI05). Its diol epoxide metabolites (more commonly known as BPDE) react and bind to DNA, resulting in mutations and eventually cancer. It is listed as a Group 1 carcinogen by the IARC. In the 18th century a scrotal cancer of chimney sweepers, the chimney sweeps carcinoma, was already connected to soot. [Wikipedia] An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. Benzo[a]pyrene shows lung carcinogenicity in animal models, and it is frequently used in chemoprevention studies. Benzo[a]pyrene shows lung carcinogenicity in animal models, and it is frequently used in chemoprevention studies.

(R)-Citronellal

(R)-(+)-Citronellal, technical grade, 90\\%

C10H18O (154.1358)

(R)-(+)-citronellal is the (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is an enantiomer of a (S)-(-)-citronellal. (R)-(+)-Citronellal is a natural product found in Litsea cubeba, Backhousia citriodora, and other organisms with data available. (R)-Citronellal is found in citrus. (R)-Citronellal is a constituent of citronella oil. Also in citrus, lavender, eucalyptus oils and others. (R)-Citronellal is a flavouring agent Constituent of citronella oiland is) also in citrus, lavender, eucalyptus oils and others. Flavouring agent. (R)-Citronellal is found in lemon balm, citrus, and herbs and spices. The (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). (R)-(+)-Citronellal, isolated from citrus, lavender and eucalyptus oils, is a monoterpenoid and main component of citronellal oil with a distinct lemon scent. A flavouring agent. Used for insect repellent and antifungal properties[1][2]. (R)-(+)-Citronellal, isolated from citrus, lavender and eucalyptus oils, is a monoterpenoid and main component of citronellal oil with a distinct lemon scent. A flavouring agent. Used for insect repellent and antifungal properties[1][2].

alpha-Carotene

(6R)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

alpha-Carotene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. alpha-Carotene is considered to be an isoprenoid lipid molecule. alpha-Carotene is one of the primary isomers of carotene. Plasma levels of alpha-carotene are positively associated with the detection rate of AFB1-DNA adducts in a dose-dependent manner, whereas plasma lycopene level was inversely related to the presence of the adducts in urine (PMID: 9214602). (6R)-beta,epsilon-carotene is an alpha-carotene. It is an enantiomer of a (6S)-beta,epsilon-carotene. alpha-Carotene is a natural product found in Hibiscus syriacus, Scandix stellata, and other organisms with data available. Widespread carotenoid, e.g. in carrots and palm oil. Has vitamin A activity but less than that of b-Carotene A cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Se-Methylselenocysteine

selenomethylselenocysteine, (L)-isomer, 75Se-labeled

C4H9NO2Se (182.9798)

Se-Methylselenocysteine (SeMSC) is a naturally occurring seleno-amino acid that is synthesized by plants such as garlic, astragalus, onions, and broccoli. It cannot be synthesized by higher animals. Unlike selenomethionine, which is incorporated into proteins in place of methionine, SeMSC is not incorporated into any proteins, thereby being fully available for the synthesis of selenium-containing enzymes such as glutathione peroxidase. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize, and rice), soybeans, and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine: (1) a transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme beta-lyase and (2) a transamination-decarboxylation pathway. It was estimated that 90\\\\% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism (PMID: 14748935 , Br J Nutr. 2004 Jan;91(1):11-28.). Selenomethionine is an amino acid containing selenium. The L-isomer of selenomethionine, known as Se-met and Sem, is a common natural food source of selenium. In vivo, selenomethionine is randomly incorporated instead of methionine and is readily oxidized. Its antioxidant activity arises from its ability to deplete reactive species. Selenium and sulfur are chalcogen elements that share many chemical properties and the substitution of methionine to selenomethionine may have no effect on protein structure and function. However, the incorporation of selenomethionine into tissue proteins and keratin in horses causes alkali disease. Alkali disease is characterized by emaciation, loss of hair, deformation and shedding of hooves, loss of vitality, and erosion of the joints of long bones. Se-methyl-L-selenocysteine is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion. Methylselenocysteine has been used in trials studying the prevention of Prostate Carcinoma and No Evidence of Disease. Se-Methylselenocysteine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Methylselenocysteine is a naturally occurring organoselenium compound found in many plants, including garlic, onions, and broccoli, with potential antioxidant and chemopreventive activities. Se-Methyl-seleno-L-cysteine (MSC) is an amino acid analogue of cysteine in which a methylselenium moiety replaces the sulphur atom of cysteine. This agent acts as an antioxidant when incorporated into glutathione peroxidase and has been shown to exhibit potent chemopreventive activity in animal models. Se-Methylselenocysteine (SeMSC) is a naturally occurring seleno-amino acid that is synthesized by plants such as garlic, astragalus, onions and broccoli. Unlike selenomethionine, which is incorporated into proteins in place of methionine, SeMSC is not incorporated into any proteins, thereby being fully available for the synthesis of selenium-containing enzymes such as glutathione peroxidase. 3-(Methylseleno)alanine is found in many foods, some of which are common cabbage, white cabbage, lima bean, and cauliflower. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents C26170 - Protective Agent > C275 - Antioxidant D000970 - Antineoplastic Agents Se-Methylselenocysteine, a precursor of Methylselenol, has potent cancer chemopreventive activity and anti-oxidant activity. Se-Methylselenocysteine is orally bioavailable, and induces apoptosis[1][2]. Se-Methylselenocysteine, a precursor of Methylselenol, has potent cancer chemopreventive activity and anti-oxidant activity. Se-Methylselenocysteine is orally bioavailable, and induces apoptosis[1][2].

Punicic_acid

cis-9, trans-11, cis-13-octadecatrienoic acid

(9Z,11E,13Z)-octadecatrienoic acid is a 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from pomegranate (Punica granatum). It has a role as an antineoplastic agent and a plant metabolite. Punicic acid is a natural product found in Trichosanthes nervifolia, Punica granatum, and other organisms with data available. Punicic Acid is a polyunsaturated long-chain fatty acid with an 18-carbon backbone and exactly three double bonds, originating from the 5th, 7th and 9th positions from the methyl end, with these three bonds in the cis-, trans- and cis- configurations, respectively. See also: Pomegranate Seed Oil (has part). A 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from pomegranate (Punica granatum).

Zingiberene

(S-(R*,S*))-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene

C15H24 (204.1878)

Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene. Zingiberene is a natural product found in Chaerophyllum azoricum, Helichrysum odoratissimum, and other organisms with data available. Constituent of ginger oiland is) also from wild thyme (Thymus serpyllum), long pepper (Piper longum) and kua (Curcuma zedoaria). Zingiberene is found in many foods, some of which are cloves, pepper (spice), ginger, and turmeric. Zingiberene is found in anise. Zingiberene is a constituent of ginger oil. Also from wild thyme (Thymus serpyllum), long pepper (Piper longum) and kua (Curcuma zedoaria)

L-Ascorbic acid

(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one

C6H8O6 (176.0321)

L-ascorbic acid is a white to very pale yellow crystalline powder with a pleasant sharp acidic taste. Almost odorless. (NTP, 1992) L-ascorbic acid is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite, a cofactor, a skin lightening agent and a geroprotector. It is an ascorbic acid and a vitamin C. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid. A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. Ascorbic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Ascorbic acid is a Vitamin C. Ascorbic Acid is a natural product found in Populus tremula, Rosa platyacantha, and other organisms with data available. Ascorbic Acid is a natural water-soluble vitamin (Vitamin C). Ascorbic acid is a potent reducing and antioxidant agent that functions in fighting bacterial infections, in detoxifying reactions, and in the formation of collagen in fibrous tissue, teeth, bones, connective tissue, skin, and capillaries. Found in citrus and other fruits, and in vegetables, vitamin C cannot be produced or stored by humans and must be obtained in the diet. (NCI04) A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. See also: Sodium Ascorbate (active moiety of); D-ascorbic acid (related); Magnesium Ascorbyl Phosphate (active moiety of) ... View More ... G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AD - Organic acids A - Alimentary tract and metabolism > A11 - Vitamins > A11G - Ascorbic acid (vitamin c), incl. combinations > A11GA - Ascorbic acid (vitamin c), plain B - Blood and blood forming organs > B03 - Antianemic preparations > B03A - Iron preparations > B03AA - Iron bivalent, oral preparations COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins S - Sensory organs > S01 - Ophthalmologicals L-Ascorbic acid (L-Ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid inhibits selectively Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid exhibits anti-cancer effects through the generation of reactive oxygen species (ROS) and selective damage to cancer cells[4]. L-Ascorbic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=50-81-7 (retrieved 2024-10-29) (CAS RN: 50-81-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Selenomethionine

Selenomethionine, United States Pharmacopeia (USP) Reference Standard

C5H11NO2Se (196.9955)

L-selenomethionine is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion. Selenomethionine is a naturally occuring amino acid in some plant materials such as cereal grains, soybeans and enriched yeast but it cannot be synthesized from animals or humans. It can be produced from post-structural modifications. *In vivo*, selenomethionine plays an essential role in acting as an antioxidant, where it depletes reactive oxygen species (ROS) and aids in the formation and recycling of glutathione, another important antioxidant. In comparison to selenite, which is the inorganic form of selenium, the organic form of selenomethionine is more readily absorbed in the human body. Selenomethionin is used in biochemical laboratories where its incorporation into proteins that need to be visualized enhances the performance of X-ray crystallography. L-Selenomethionine is the amino acid methionine with selenium substituting for the sulphur moiety. Methionine is an essential amino acid in humans, whereas selenium is a free-radical scavenging anti-oxidant, essential for the protection of various tissues from the damages of lipid peroxidation. As a trace mineral that is toxic in high doses, selenium is a cofactor for glutathione peroxidase, an anti-oxidant enzyme that neutralizes hydrogen peroxide. L-Selenomethionine is considered a safe, efficacious form of selenium and is readily bioavailable. Selenium may be chemoprotective for certain cancers, particularly prostate cancer. (NCI04) Diagnostic aid in pancreas function determination. Selenomethionine (CAS: 1464-42-2) is an amino acid containing selenium that cannot be synthesized by higher animals but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize, and rice), soybeans, and enriched yeast. Seleno-compounds present in plants may have a profound effect on the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded into H2Se by the enzyme beta-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90\\\\% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism (PMID:14748935). Found in onion, cabbage, coco de mono (Lecythis elliptica), Brazil nuts (Bertholletia excelsa), wheat grains and other plants. Dietary supplement for avoidance of Se deficiency in humans and ruminants C26170 - Protective Agent > C275 - Antioxidant The L-enantiomer of selenomethionine. L-SelenoMethionine, an L-isomer of Selenomethionine, is a major natural food-form of selenium. L-SelenoMethionin is a cancer chemopreventive agent that can reduce cancer incidence by dietary supplementation and induce apoptosis of cancer cells. L-SelenoMethionine also can increase expression of glutathione peroxidase[1][2][3]. Selenomethionine is a naturally occurring amino acid containing selenium and is a common natural food source.

Polylimonene

1-Methyl-4-(1-methylethenyl)-or 1-methyl-4-isopropenyl-cyclohex-1-ene

Dipentene appears as a colorless liquid with an odor of lemon. Flash point 113 °F. Density about 7.2 lb /gal and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent for rosin, waxes, rubber; as a dispersing agent for oils, resins, paints, lacquers, varnishes, and in floor waxes and furniture polishes. Limonene is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It is a cycloalkene and a p-menthadiene. Limonene is a natural product found in Teucrium montanum, Xylopia aromatica, and other organisms with data available. Limonene, (+/-)- is a racemic mixture of limonene, a natural cyclic monoterpene and major component of the oil extracted from citrus rind with chemo-preventive and antitumor activities. The metabolites of DL-limonene, perillic acid, dihydroperillic acid, uroterpenol and limonene 1,2-diol are suggested to inhibit tumor growth through inhibition of p21-dependent signaling, induce apoptosis via the induction of the transforming growth factor beta-signaling pathway, inhibit post-translational modification of signal transduction proteins, result in G1 cell cycle arrest as well as cause differential expression of cell cycle- and apoptosis-related genes. Limonene is a metabolite found in or produced by Saccharomyces cerevisiae. A naturally-occurring class of MONOTERPENES which occur as a clear colorless liquid at room temperature. Limonene is the major component in the oil of oranges which has many uses, including as flavor and fragrance. It is recognized as safe in food by the Food and Drug Administration (FDA). See also: Cannabis sativa subsp. indica top (part of); Larrea tridentata whole (part of). Constituent of many essential oils. (±)-Limonene is found in many foods, some of which are common oregano, nutmeg, herbs and spices, and summer savory. Dipentene is found in carrot. Dipentene is a constituent of many essential oils

alpha-Tocopherol

2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R*(4R*,8R*))-(+-)-

Alpha-tocopherol is a pale yellow, viscous liquid. (NTP, 1992) (R,R,R)-alpha-tocopherol is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anticoagulant, an immunomodulator, an antiviral agent, a micronutrient, an algal metabolite and a plant metabolite. It is an enantiomer of a (S,S,S)-alpha-tocopherol. In 1922, vitamin E was demonstrated to be an essential nutrient. Vitamin E is a term used to describe 8 different fat soluble tocopherols and tocotrienols, alpha-tocopherol being the most biologically active. Vitamin E acts as an antioxidant, protecting cell membranes from oxidative damage. The antioxidant effects are currently being researched for use in the treatment of diseases causing bone loss, cardiovascular diseases, diabetes mellitus and associated comorbidities, eye diseases, inflammatory diseases (including skin conditions), lipid disorders, neurological diseases, and radiation damage. Though this research is so far inconclusive, vitamin E remains a popular supplement and is generally considered safe by the FDA. Vitamin E is a natural product found in Monteverdia ilicifolia, Calea jamaicensis, and other organisms with data available. Alpha-Tocopherol is the orally bioavailable alpha form of the naturally-occurring fat-soluble vitamin E, with potent antioxidant and cytoprotective activities. Upon administration, alpha-tocopherol neutralizes free radicals, thereby protecting tissues and organs from oxidative damage. Alpha-tocopherol gets incorporated into biological membranes, prevents protein oxidation and inhibits lipid peroxidation, thereby maintaining cell membrane integrity and protecting the cell against damage. In addition, alpha-tocopherol inhibits the activity of protein kinase C (PKC) and PKC-mediated pathways. Alpha-tocopherol also modulates the expression of various genes, plays a key role in neurological function, inhibits platelet aggregation and enhances vasodilation. Compared with other forms of tocopherol, alpha-tocopherol is the most biologically active form and is the form that is preferentially absorbed and retained in the body. A generic descriptor for all tocopherols and tocotrienols that exhibit alpha-tocopherol activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of isoprenoids. See also: Alpha-Tocopherol Acetate (is active moiety of); Tocopherol (related); Vitamin E (related) ... View More ... alpha-Tocopherol is traditionally recognized as the most active form of vitamin E in humans and is a powerful biological antioxidant. The measurement of "vitamin E" activity in international units (IU) was based on fertility enhancement by the prevention of spontaneous abortions in pregnant rats relative to alpha-Tocopherol. Natural vitamin E exists in eight different forms or isomers: four tocopherols and four tocotrienols. In foods, the most abundant sources of vitamin E are vegetable oils such as palm oil, sunflower, corn, soybean, and olive oil. Nuts, sunflower seeds, and wheat germ are also good sources. Constituent of many vegetable oils such as soya and sunflower oils. Dietary supplement and nutrient. Nutriceutical with anticancer and antioxidant props. Added to fats and oils to prevent rancidity. The naturally-occurring tocopherol is a single stereoisomer; synthetic forms are a mixture of all eight possible isomers An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. α-Tocopherol (alpha-tocopherol) is a type of vitamin E. Its E number is "E307". Vitamin E exists in eight different forms, four tocopherols and four tocotrienols. All feature a chromane ring, with a hydroxyl group that can donate a hydrogen atom to reduce free radicals and a hydrophobic side chain which allows for penetration into biological membranes. Compared to the others, α-tocopherol is preferentially absorbed and accumulated in humans. Vitamin E is found in a variety of tissues, being lipid-soluble, and taken up by the body in a wide variety of ways. The most prevalent form, α-tocopherol, is involved in molecular, cellular, biochemical processes closely related to overall lipoprotein and lipid homeostasis. Ongoing research is believed to be "critical for manipulation of vitamin E homeostasis in a variety of oxidative stress-related disease conditions in humans."[2] One of these disease conditions is the α-tocopherol role in the use by malaria parasites to protect themselves from the highly oxidative environment in erythrocytes.[3] DL-α-Tocopherol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=16826-11-2 (retrieved 2024-06-29) (CAS RN: 10191-41-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-alpha-Tocopherol is a synthetic vitamin E, with antioxidation effect. DL-alpha-Tocopherol protects human skin fibroblasts against the cytotoxic effect of UVB[1]. DL-alpha-Tocopherol is a synthetic vitamin E, with antioxidation effect. DL-alpha-Tocopherol protects human skin fibroblasts against the cytotoxic effect of UVB[1]. rel-α-Vitamin E (rel-D-α-Tocopherol) is a vitamin with antioxidant properties and also a mixture[1]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2].

Cuminyl alcohol

InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

C10H14O (150.1045)

Cuminol or Cuminyl alcohol, also known as p-cumin-7-ol or 4-Isopropylbenzyl alcohol, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in the plastids (PMID:7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Cuminol is an extremely weak basic (essentially neutral) compound (based on its pKa). Cuminol is an alcohol derivative of p-Cymene. It exists as a clear, colorless liquid that is poorly soluble in water. Cuminol can be used as a food additive or as a cosmetic fragrance. It has a cumin, caraway or spicy, herbal aroma and a similar spicy, herbal or peppery taste. Cuminol is found naturally in a number of plants, spices and foods including cumin seed and cumin oils, caraway eucalyptus oils, thyme, sunflowers, tuermeric, guava fruit and other spices and essential oils. Cumin, a widely used spice, is known to have anti-diabetic properties and two of its phytochemicals: cuminol and cuminaldehyde appear to be among the most active components. Cuminol is a potent insulinotrophic molecule that can enhance insulin secretion by up to 4-fold (in rat islet cells) (PMID:23507295 ). It also exhibits strong beta-cell protective action (PMID:23507295 ). 4-isopropylbenzyl alcohol is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It is functionally related to a p-cymene. 4-Isopropylbenzyl alcohol is a natural product found in Xylopia aromatica, Curcuma amada, and other organisms with data available. Flavouring ingredient. Isolated from oils of Cuminum cyminum (cumin). Cuminyl alcohol is found in many foods, some of which are sweet bay, sunflower, cumin, and herbs and spices. A member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. 4-Isopropylbenzyl alcohol is a chemical composition of the essential oils from the leaves and flowers of Camellia nitidissima. C. nitidissima possess multiple biological activities including antioxidant activity, anticancer activity, and cytotoxicity as well as inhibiting the formation of advanced glycation end-products[1]. 4-Isopropylbenzyl alcohol is a chemical composition of the essential oils from the leaves and flowers of Camellia nitidissima. C. nitidissima possess multiple biological activities including antioxidant activity, anticancer activity, and cytotoxicity as well as inhibiting the formation of advanced glycation end-products[1].

Citronellal

2,3-Dihydrocitral 3,7-Dimethyl-6-octenal 3,7-Dimethyloct-6-enal 6-Octenal

C10H18O (154.1358)

Isolated from essential oils, especies citronella oilsand is) also present in citrus peel oil, kumquat peel oil, parsley seed oil, ginger, pepper, cocoa, lovage root and other foods. Production synthetically by hydrogenation of 3,7-Dimethyl-2,6-octadienal JGH37-H or hydrogenation of 3,7-Dimethyl-6-octen-1-ol JRJ33-M. Flavouring ingredient. Citronellal is found in many foods, some of which are cocoa and cocoa products, citrus, wild celery, and lemon grass. Citronellal is a monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has a role as a metabolite and an antifungal agent. It is a monoterpenoid and an aldehyde. Citronellal is a natural product found in Xylopia aromatica, Chromolaena odorata, and other organisms with data available. See also: Java citronella oil (part of). (±)-Citronellal is found in herbs and spices. (±)-Citronellal is a major component (85\\\\%) of oil of the lemon-scent gum (Eucalyptus citriodora). A monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. Citronellal is a monoterpenea from the essential oils in various aromatic species of plants, with depressant, and antinociceptive properties. Citronellal attenuates mechanical nociception, mediated in part by the NO-cGMP-ATP-sensitive K? channel pathway[1][2]. Citronellal is a monoterpenea from the essential oils in various aromatic species of plants, with depressant, and antinociceptive properties. Citronellal attenuates mechanical nociception, mediated in part by the NO-cGMP-ATP-sensitive K? channel pathway[1][2].

Gamma-tocopherol

(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

C28H48O2 (416.3654)

Gamma-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite, a food antioxidant and an algal metabolite. It is a vitamin E and a tocopherol. gamma-Tocopherol is under investigation in clinical trial NCT00836368 (In Vitro Basophil Responsiveness to Allergen Challenge After Gamma-tocopherol Supplementation in Allergic Asthmatics). gamma-Tocopherol is a natural product found in Hypericum perfoliatum, Hypericum tomentosum, and other organisms with data available. Gamma-Tocopherol is the orally bioavailable gamma form of the naturally-occurring fat-soluble vitamin E, found in certain nuts and seeds, with potential antioxidant activity. Although the exact mechanism of action of this tocopherol has yet to be fully identified, gamma-tocopherol appears to have the ability to scavenge free radicals, thereby protecting against oxidative damage. A natural tocopherol with less antioxidant activity than ALPHA-TOCOPHEROL. It exhibits antioxidant activity by virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus. As in BETA-TOCOPHEROL, it also has three methyl groups on the 6-chromanol nucleus but at different sites. gamma-Tocopherol, also known as 7,8-dimethyltocol, belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. They differ from tocotrienols which contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. It is estimated that 50\\\\\% of gamma-tocopherol is metabolized into gamma-CEHC and excreted into the urine. gamma-Tocopherol is the predominant form of vitamin E in plant seeds and derived products (e.g. nuts and vegetable oils). Unlike alpha-tocopherol, gamma-tocopherol inhibits cyclooxygenase activity and, therefore, exhibit anti-inflammatory properties (PMID: 11722951). Occurs in many nut and other vegetable oils such as soya and sunflower oil. It is used as antioxidant food additive. Member of Vitamin E group. Added to fats and oils to prevent rancidity. The naturally occurring tocopherol is a single steroisomer; synthetic forms are a mixture of all eight possible isomers [DFC] A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. (+)-γ-Tocopherol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=54-28-4 (retrieved 2024-07-01) (CAS RN: 54-28-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). γ-Tocopherol (D-γ-Tocopherol) is a potent cyclooxygenase (COX) inhibitor. γ-Tocopherol is a naturally occurring form of Vitamin E in many plant seeds, such as corn oil and soybeans. γ-Tocopherol possesses antiinflammatory properties and anti-cancer activity[1]. γ-Tocopherol (D-γ-Tocopherol) is a potent cyclooxygenase (COX) inhibitor. γ-Tocopherol is a naturally occurring form of Vitamin E in many plant seeds, such as corn oil and soybeans. γ-Tocopherol possesses antiinflammatory properties and anti-cancer activity[1].

Creatinine

2-imino-1-methylimidazolidin-4-one

Creatinine or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons; therefore this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 umol/l, for men 60-110 umol/l. Creatine and creatinine are metabolized in the kidneys, muscle, liver and pancreas. [HMDB]. Creatinine is a biomarker for the consumption of meat. Creatinine is found in many foods, some of which are canada blueberry, other bread, french plantain, and grape. Creatinine, or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of a water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons. Therefore, this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 µmol/L; for men 60-110 µmol/L. Creatine and creatinine are metabolized in the kidneys, muscle, liver, and pancreas. Creatinine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=60-27-5 (retrieved 2024-07-01) (CAS RN: 60-27-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

Myricetin

4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-

C15H10O8 (318.0376)

Myricetin, also known as cannabiscetin or myricetol, belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, myricetin is considered to be a flavonoid lipid molecule. A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3, 4, 5, 5 and 7. Myricetin is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Myricetin is found, on average, in the highest concentration within a few different foods, such as common walnuts, carobs, and fennels and in a lower concentration in welsh onions, yellow bell peppers, and jutes. Myricetin has also been detected, but not quantified in several different foods, such as napa cabbages, sesames, mixed nuts, lichee, and garden cress. Myricetin is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3, 4, 5, 5 and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component, a hypoglycemic agent and a geroprotector. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-). Myricetin is a natural product found in Ficus auriculata, Visnea mocanera, and other organisms with data available. Myricetin is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Quercetin (related). Flavanol found in a wide variety of foodstuffs especially in red table wine, bee pollen, bilberries, blueberries, bog whortleberries, broad beans, Chinese bajberry, corn poppy leaves, cranberries, crowberries, blackcurrants, dock leaves, fennel, grapes, parsley, perilla, rutabaga, dill weed and tea (green and black). Glycosides are also widely distributed. Potential nutriceutical showing anti-HIV activity A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3, 4, 5, 5 and 7. It has been isolated from the leaves of Myrica rubra and other plants. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS [Raw Data] CB066_Myricetin_pos_30eV_CB000028.txt [Raw Data] CB066_Myricetin_pos_20eV_CB000028.txt [Raw Data] CB066_Myricetin_pos_40eV_CB000028.txt [Raw Data] CB066_Myricetin_pos_50eV_CB000028.txt [Raw Data] CB066_Myricetin_pos_10eV_CB000028.txt [Raw Data] CB066_Myricetin_neg_10eV_000019.txt [Raw Data] CB066_Myricetin_neg_40eV_000019.txt [Raw Data] CB066_Myricetin_neg_50eV_000019.txt [Raw Data] CB066_Myricetin_neg_20eV_000019.txt [Raw Data] CB066_Myricetin_neg_30eV_000019.txt Myricetin is a common plant-derived flavonoid with a wide range of activities including strong anti-oxidant, anticancer, antidiabetic and anti-inflammatory activities. Myricetin is a common plant-derived flavonoid with a wide range of activities including strong anti-oxidant, anticancer, antidiabetic and anti-inflammatory activities.

Bis(2-ethylhexyl) phthalate

1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester

C24H38O4 (390.277)

Di(2-ethylhexyl) phthlate (DEHP) is a manufactured chemical that is commonly added to plastics to make them flexible. DEHP is a colorless liquid with almost no odor. DEHP is present in plastic products such as wall coverings, tablecloths, floor tiles, furniture upholstery, shower curtains, garden hoses, swimming pool liners, rainwear, baby pants, dolls, some toys, shoes, automobile upholstery and tops, packaging film and sheets, sheathing for wire and cable, medical tubing, and blood storage bags. Di(2-ethylhexyl) phthalate is a colorless to pale yellow oily liquid. Nearly odorless. (USCG, 1999) Bis(2-ethylhexyl) phthalate is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester. Dioctyl phthalate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=8033-53-2 (retrieved 2024-10-11) (CAS RN: 117-81-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Dibutyl phthalate

Dibutyl Phthalate, Pharmaceutical Secondary Standard; Certified Reference Material

C16H22O4 (278.1518)

Di-n-phtalate is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. Di-n-phtalate is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel. N-butyl phthalate is a colorless oily liquid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions. Dibutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It is functionally related to a butan-1-ol. Dibutyl phthalate is used in making flexible plastics that are found in a variety of consumer products. It appears to have relatively low acute (short-term) and chronic (long-term) toxicity. No information is available regarding the effects in humans from inhalation or oral exposure to dibutyl phthalate, and only minimal effects have been noted in animals exposed by inhalation. No studies are available on the reproductive, developmental, or carcinogenic effects of dibutyl phthalate in humans. Animal studies have reported developmental and reproductive effects from oral exposure. EPA has classified dibutyl phthalate as a Group D, not classifiable as to human carcinogenicity. Dibutyl phthalate is a natural product found in Scutellaria amoena, Eleutherococcus sessiliflorus, and other organisms with data available. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A plasticizer used in most plastics and found in water, air, soil, plants and animals. It may have some adverse effects with long-term exposure. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006.; Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. Dibutyl phthalate is found in kohlrabi and cloves. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers ATC code: P03BX03 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10079; ORIGINAL_PRECURSOR_SCAN_NO 10075 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10083; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10065; ORIGINAL_PRECURSOR_SCAN_NO 10063 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10036; ORIGINAL_PRECURSOR_SCAN_NO 10031 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3670 EAWAG_UCHEM_ID 3670; CONFIDENCE standard compound INTERNAL_ID 4180; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 4180 CONFIDENCE standard compound; INTERNAL_ID 8224 CONFIDENCE standard compound; INTERNAL_ID 199

atrazine

6-chloro-N2-ethyl-N4-(1-methylethyl)-1,3,5-triazine-2,4,-diamine

C8H14ClN5 (215.0938)

A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 718; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8568; ORIGINAL_PRECURSOR_SCAN_NO 8565 CONFIDENCE standard compound; INTERNAL_ID 718; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8581; ORIGINAL_PRECURSOR_SCAN_NO 8579 CONFIDENCE standard compound; INTERNAL_ID 718; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8572; ORIGINAL_PRECURSOR_SCAN_NO 8570 CONFIDENCE standard compound; INTERNAL_ID 718; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8520; ORIGINAL_PRECURSOR_SCAN_NO 8518 CONFIDENCE standard compound; INTERNAL_ID 718; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8527; ORIGINAL_PRECURSOR_SCAN_NO 8525 CONFIDENCE standard compound; INTERNAL_ID 718; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8492; ORIGINAL_PRECURSOR_SCAN_NO 8489 CONFIDENCE standard compound; EAWAG_UCHEM_ID 288 CONFIDENCE standard compound; INTERNAL_ID 4033 CONFIDENCE standard compound; INTERNAL_ID 3109 CONFIDENCE standard compound; INTERNAL_ID 8414 CONFIDENCE standard compound; INTERNAL_ID 29

Epoxiconazole

Pesticide6_Epoxiconazole_C17H13ClFN3O_1H-1,2,4-Triazole, 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]-

C17H13ClFN3O (329.0731)

D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 238; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9422; ORIGINAL_PRECURSOR_SCAN_NO 9420 CONFIDENCE standard compound; INTERNAL_ID 238; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9436; ORIGINAL_PRECURSOR_SCAN_NO 9433 CONFIDENCE standard compound; INTERNAL_ID 238; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9461; ORIGINAL_PRECURSOR_SCAN_NO 9459 CONFIDENCE standard compound; INTERNAL_ID 238; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9474; ORIGINAL_PRECURSOR_SCAN_NO 9472 CONFIDENCE standard compound; INTERNAL_ID 238; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9445; ORIGINAL_PRECURSOR_SCAN_NO 9444 CONFIDENCE standard compound; INTERNAL_ID 238; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9488; ORIGINAL_PRECURSOR_SCAN_NO 9486 CONFIDENCE standard compound; INTERNAL_ID 2574 CONFIDENCE standard compound; INTERNAL_ID 8407 CONFIDENCE standard compound; EAWAG_UCHEM_ID 95

2-Pyrocatechuic acid

1,2-Dihydroxybenzene-3-carboxylic acid

2-Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma (PMID 16351159), and is normally found with increased levels after consumption of many nutrients and drugs, i.e.: cranberry juice (PMID 14733499), aspirin ingestion. (PMID 3342084) It has been found associated with idiopathic oro-facial pain due to stress (oxidative stress might enhance the production of free radicals); it has been suggested that OH radicals are responsible for the production of many systemic and local tissue injury diseases which may initially manifest as pain syndrome, and 2-Pyrocatechuic acid is a biological marker for the detection and quantification of OH radicals, and patients had significantly increased circulating levels of 2-Pyrocatechuic acid after aspirin ingestion than control subjects. (PMID 7748148). D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Occurs in Gentiana lutea (yellow gentian) Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion. Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion.

Acetaminophen

Bayer select maximum strength headache pain relief formula

C8H9NO2 (151.0633)

The excellent tolerability of therapeutic doses of paracetamol (acetaminophen) is a major factor in the very wide use of the drug. The major problem in the use of paracetamol is its hepatotoxicity after an overdose. Hepatotoxicity has also been reported after therapeutic doses, but critical analysis indicates that most patients with alleged toxicity from therapeutic doses have taken overdoses. Importantly, prospective studies indicate that therapeutic doses of paracetamol are an unlikely cause of hepatotoxicity in patients who ingest moderate to large amounts of alcohol (PMID: 15733027). Single doses of paracetamol are effective analgesics for acute postoperative pain and give rise to few adverse effects (PMID: 14974073). Acetaminophen (AAP) overdose and the resulting hepatotoxicity is an important clinical problem. In addition, AAP is widely used as a prototype hepatotoxin to study mechanisms of chemical-induced cell injury and to test the hepatoprotective potential of new drugs and herbal medicines. Because of its importance, the mechanisms of AAP-induced liver cell injury have been extensively investigated and controversially discussed for many years (PMID: 16863451). The excellent tolerability of therapeutic doses of paracetamol (acetaminophen) is a major factor in the very wide use of the drug. The major problem in the use of paracetamol is its hepatotoxicity after an overdose. Hepatotoxicity has also been reported after therapeutic doses, but critical analysis indicates that most patients with alleged toxicity from therapeutic doses have taken overdoses. Importantly, prospective studies indicate that therapeutic doses of paracetamol are an unlikely cause of hepatotoxicity in patients who ingest moderate to large amounts of alcohol. (PMID 15733027) N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BE - Anilides C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; INTERNAL_ID 1126 D058633 - Antipyretics Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Aflatoxin M1

(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

C17H12O7 (328.0583)

Aflatoxin M1 is found in milk and milk products. Minor mycotoxin of Aspergillus flavus, also found in the milk of cows and sheep fed toxic meal. Metab. of Aflatoxin B1 JHZ87-P [CCD].Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus, most notably Aspergillus flavus and Aspergillus parasiticus. Aflatoxins are toxic and among the most carcinogenic substances known. Aflatoxin M1 is a metabolite of aflatoxin B1 in humans and animals. (Wikipedia) D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins

Bilirubin

3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

C33H36N4O6 (584.2635)

Bilirubin is a yellow bile pigment that is a degradation product of heme. It occurs in the normal catabolic pathway that breaks down heme in vertebrates. This catabolism is a necessary process in the bodys clearance of waste products that arise from the destruction of aged or abnormal red blood cells. Bilirubin has been found in all vertebrates and in certain plants including Strelitzia nicolai (PMID: 28573242). Bilirubin levels in humans are elevated in certain diseases such as jaundice and liver disease and it is responsible for the yellow color of bruises and the yellow discoloration in jaundice. Bilirubin breakdown products, such as stercobilin, cause the brown color of feces. A different breakdown product, urobilin, is the main component of the straw-yellow color in urine. Bilirubin consists of an open chain of four pyrroles (tetrapyrrole). It is formed by oxidative cleavage of a porphyrin in heme, which leads to biliverdin, a green tetrapyrrolic bile pigment that is also a product of heme catabolism. Biliverdin is then reduced to bilirubin via biliverdin reductase. After conjugation with glucuronic acid, bilirubin can be excreted in the urine. Bilirubin is structurally similar to the pigment phycobilin used by certain algae to capture light energy, and to the pigment phytochrome used by plants to sense light. Elevated bilirubin levels in humans are associated with Crigler-Najjar syndrome type I, which is an inborn error of metabolism. Crigler-Najjar syndrome is a rare genetic disorder characterized by an inability to properly convert and clear bilirubin from the body. Affected individuals cannot convert unconjugated bilirubin to the conjugated form because they lack a specific liver enzyme required to break down (metabolize) bilirubin. Since they cannot convert bilirubin, they develop abnormally high levels of unconjugated bilirubin in the blood (hyperbilirubinemia). Crigler-Najjar syndrome is caused by mutations in the UGT1A1 gene. The hallmark finding of Crigler-Najjar syndrome is a persistent yellowing of the skin, mucous membranes and whites of the eyes (jaundice). Elevation of both alanine aminotransferase and bilirubin levels in serum or plasma can be indicative of serious liver injury. High levels of bilirubin are indicative of jaundice, which is easily recognizable due to a yellowing of the skin and eyes. Bilirubin is also an antioxidant. Bilirubins antioxidant activity may be particularly important in the brain, where it prevents excitotoxicity and neuronal death by scavenging superoxide during N-methyl-D-aspartic acid neurotransmission (PMID: 31353321). Bilirubin is a bile pigment that is a degradation product of heme. In particular, bilirubin is a yellow breakdown product of normal heme catabolism. Its levels are elevated in certain diseases and it is responsible for the yellow color of bruises. Bilirubin is an excretion product, and the body does not control levels. Bilirubin levels reflect the balance between production and excretion. Thus, there is no "normal" level of bilirubin. Bilirubin consists of an open chain of four pyrroles (tetrapyrrole); by contrast, the heme molecule is a closed ring of four pyrroles, called porphyrin. -- Wikipedia [HMDB]. Bilirubin is found in many foods, some of which are barley, mustard spinach, other bread, and sesbania flower. Bilirubin (BR) (from the Latin for "red bile") is a red-orange compound that occurs in the normal catabolic pathway that breaks down heme in vertebrates. This catabolism is a necessary process in the body's clearance of waste products that arise from the destruction of aged or abnormal red blood cells.[3] In the first step of bilirubin synthesis, the heme molecule is stripped from the hemoglobin molecule. Heme then passes through various processes of porphyrin catabolism, which varies according to the region of the body in which the breakdown occurs. For example, the molecules excreted in the urine differ from those in the feces.[4] The production of biliverdin from heme is the first major step in the catabolic pathway, after which the enzyme biliverdin reductase performs the second step, producing bilirubin from biliverdin.[5][6] Ultimately, bilirubin is broken down within the body, and its metabolites excreted through bile and urine; elevated levels may indicate certain diseases.[7] It is responsible for the yellow color of healing bruises and the yellow discoloration in jaundice. The bacterial enzyme bilirubin reductase is responsible for the breakdown of bilirubin in the gut.[8] One breakdown product, urobilin, is the main component of the straw-yellow color in urine.[9] Another breakdown product, stercobilin, causes the brown color of feces. Although bilirubin is usually found in animals rather than plants, at least one plant species, Strelitzia nicolai, is known to contain the pigment.[10] Bilirubin is created by the activity of biliverdin reductase on biliverdin, a green tetrapyrrolic bile pigment that is also a product of heme catabolism. Bilirubin, when oxidized, reverts to become biliverdin once again. This cycle, in addition to the demonstration of the potent antioxidant activity of bilirubin,[14] has led to the hypothesis that bilirubin's main physiologic role is as a cellular antioxidant.[15][16] Consistent with this, animal studies suggest that eliminating bilirubin results in endogenous oxidative stress.[17] Bilirubin's antioxidant activity may be particularly important in the brain, where it prevents excitotoxicity and neuronal death by scavenging superoxide during N-methyl-D-aspartic acid neurotransmission.[18] Bilirubin in plasma is mostly produced by the destruction of erythrocytes. Heme is metabolized into biliverdin (via heme oxygenase) and then into bilirubin (via biliverdin reductase) inside the macrophages. [11] Bilirubin is then released into the plasma and transported to the liver bound by albumin, since it is insoluble in water in this state. In this state, bilirubin is called unconjugated (despite being bound by albumin). [11] In the liver, unconjugated bilirubin is up-taken by the hepatocytes and subsequently conjugated with glucuronic acid (via the enzyme uridine diphosphate–glucuronyl transferase). In this state, bilirubin is soluble in water and it is called conjugated bilirubin. [11] Conjugated bilirubin is excreted into the bile ducts and enters the duodenum. During its transport to the colon, it is converted into urobilinogen by the bacterial enzyme bilirubin reductase.[8] Most of the urobilinogen is further reduced into stercobilinogen and is excreted through feces (air oxidizes stercobilinogen to stercobilin, which gives feces their characteristic brown color). [11] A lesser amount of urobilinogen is re-absorbed into portal circulation and transferred to the liver. For the most part, this urobilinogen is recycled to conjugated bilirubin and this process closes the enterohepatic circle. There is also an amount of urobilinogen which is not recycled, but rather enters the systemic circulation and subsequently the kidneys, where it is excreted. Air oxidizes urobilinogen into urobilin, which gives urine its characteristic color.[11][19] In parallel, a small amount of conjugated billirubin can also enter the systemic circulation and get excreted through urine. This is exaggerated in various pathological situations.[19]

L-Glutamine

(2S)-2,5-diamino-5-oxopentanoic acid

C5H10N2O3 (146.0691)

Glutamine (Gln), also known as L-glutamine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. Structurally, glutamine is similar to the amino acid glutamic acid. However, instead of having a terminal carboxylic acid, it has an amide. Glutamine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Glutamine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, polar amino acid. In humans glutamine is considered a non-essential amino acid. Enzymatically, glutamine is formed by replacing a side-chain hydroxyl of glutamic acid with an amine functional group. More specifically, glutamine is synthesized by the enzyme glutamine synthetase from glutamate and ammonia. The most relevant glutamine-producing tissue are skeletal muscles, accounting for about 90\\\\\\% of all glutamine synthesized. Glutamine is also released, in small amounts, by the lungs and brain. In human blood, glutamine is the most abundant free amino acid. Dietary sources of glutamine include protein-rich foods such as beef, chicken, fish, dairy products, eggs, beans, beets, cabbage, spinach, carrots, parsley, vegetable juices, wheat, papaya, Brussels sprouts, celery and kale. Glutamine is one of the few amino acids that can directly cross the blood‚Äìbrain barrier. Glutamine is often used as a supplement in weightlifting, bodybuilding, endurance and other sports, as well as by those who suffer from muscular cramps or pain, particularly elderly people. In 2017, the U.S. Food and Drug Administration (FDA) approved L-glutamine oral powder, marketed as Endari, to reduce severe complications of sickle cell disease in people aged five years and older with the disorder. Subjects who were treated with L-glutamine oral powder experienced fewer hospital visits for pain treated with a parenterally administered narcotic or ketorolac. The main use of glutamine within the diet of either group is as a means of replenishing the bodys stores of amino acids that have been used during exercise or everyday activities. Studies which have looked into problems with excessive consumption of glutamine thus far have proved inconclusive. However, normal supplementation is healthy mainly because glutamine is supposed to be supplemented after prolonged periods of exercise (for example, a workout or exercise in which amino acids are required for use) and replenishes amino acid stores. This is one of the main reasons glutamine is recommended during fasting or for people who suffer from physical trauma, immune deficiencies, or cancer. There is a significant body of evidence that links glutamine-enriched diets with positive intestinal effects. These include maintenance of gut barrier function, aiding intestinal cell proliferation and differentiation, as well as generally reducing septic morbidity and the symptoms of Irritable Bowel Syndrome (IBS). The reason for such "cleansing" properties is thought to stem from the fact that the intestinal extraction rate of glutamine is higher than that for other amino acids, and is therefore thought to be the most viable option when attempting to alleviate conditions relating to the gastrointestinal tract. These conditions were discovered after comparing plasma concentration within the gut between glutamine-enriched and non glutamine-enriched diets. However, even though glutamine is thought to have "cleansing" properties and effects, it is unknown to what extent glutamine has clinical benefits, due to the varied concentrations of glutamine in varieties of food. It is also known that glutamine has positive effects in reducing healing time after operations. Hospital waiting times after abdominal s... L-glutamine, also known as L-2-aminoglutaramic acid or levoglutamide, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-glutamine is soluble (in water) and a moderately acidic compound (based on its pKa). L-glutamine can be found in a number of food items such as acorn, yautia, ohelo berry, and oregon yampah, which makes L-glutamine a potential biomarker for the consumption of these food products. L-glutamine can be found primarily in most biofluids, including blood, sweat, breast milk, and cerebrospinal fluid (CSF), as well as throughout most human tissues. L-glutamine exists in all living species, ranging from bacteria to humans. In humans, L-glutamine is involved in several metabolic pathways, some of which include amino sugar metabolism, the oncogenic action of 2-hydroxyglutarate, mercaptopurine metabolism pathway, and transcription/Translation. L-glutamine is also involved in several metabolic disorders, some of which include the oncogenic action of d-2-hydroxyglutarate in hydroxygluaricaciduria, tay-sachs disease, xanthinuria type I, and adenosine deaminase deficiency. Moreover, L-glutamine is found to be associated with carbamoyl Phosphate Synthetase Deficiency, epilepsy, schizophrenia, and alzheimers disease. L-glutamine is a non-carcinogenic (not listed by IARC) potentially toxic compound. L-glutamine is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalance. L-Glutamine (L-Glutamic acid 5-amide) is a non-essential amino acid present abundantly throughout the body and involved in many metabolic processes. L-Glutamine provides a source of carbons for oxidation in some cells[1][2]. L-Glutamine (L-Glutamic acid 5-amide) is a non-essential amino acid present abundantly throughout the body and involved in many metabolic processes. L-Glutamine provides a source of carbons for oxidation in some cells[1][2]. L-Glutamine (L-Glutamic acid 5-amide) is a non-essential amino acid present abundantly throughout the body and involved in many metabolic processes. L-Glutamine provides a source of carbons for oxidation in some cells[1][2].

3-Sulfinoalanine

(2R)-2-amino-3-[(R)-sulfino]propanoic acid

C3H7NO4S (153.0096)

3-Sulfinoalanine or cysteinesulfinic acid is a N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO [EC 1.13.11.20]. In humans cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [HMDB] 3-Sulfinoalanine or cysteinesulfinic acid is an N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO (EC 1.13.11.20). In humans, cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and L-Isoleucine (exact mass = 131.09463) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and sn-Glycerol 3-phosphate (exact mass = 172.01367) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. KEIO_ID C015 L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Methionine sulfoxide

α-amino-γ-(methylsulfinyl)-Butyric acid

C5H11NO3S (165.046)

Methionine sulfoxide belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Methionine sulfoxide exists in all living species, ranging from bacteria to humans. Within humans, methionine sulfoxide participates in a number of enzymatic reactions. In particular, methionine sulfoxide can be biosynthesized from L-methionine through its interaction with the enzyme methionine-R-sulfoxide reductase B3. In addition, methionine sulfoxide can be biosynthesized from L-methionine through the action of the enzyme methionine-R-sulfoxide reductase b2, mitochondrial. In humans, methionine sulfoxide is involved in the metabolic disorder called hypermethioninemia. Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species via 2-electron-dependent mechanism. Such oxidants can be generated from activated neutrophils; therefore, methionine sulfoxide can be regarded as a biomarker of oxidative stress in vivo. (PMID 12576054) [HMDB]. Methionine sulfoxide is found in many foods, some of which are romaine lettuce, white cabbage, dill, and yellow bell pepper. L-Methionine sulfoxide (H-Met(O)-OH), a metabolite of Methionine, induces M1/classical macrophage polarization, and modulates oxidative stress and purinergic signaling parameters[1]. Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species and can be regarded as a biomarker of oxidative stress in vivo. Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species and can be regarded as a biomarker of oxidative stress in vivo.

N1-Acetylspermine

N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-acetamide

C12H28N4O (244.2263)

N1-Acetylspermine belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N1-Acetylspermine exists in all living species, ranging from bacteria to humans. Outside of the human body, N1-Acetylspermine has been detected, but not quantified in several different foods, such as purple lavers, jutes, yams, pineapples, and fireweeds. This could make N1-acetylspermine a potential biomarker for the consumption of these foods. N1-Acetylspermine is a polyamine that has been postulated to be an intermediate in the conversion of spermine to spermidine. N1-Acetylspermine is a polyamine that has been postulated to be an intermediate in the conversion of spermine to spermidine [HMDB]. N1-Acetylspermine is found in many foods, some of which are chinese cinnamon, purple laver, common sage, and mexican oregano. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID A111; [MS2] KO008807 KEIO_ID A111; [MS3] KO008809 KEIO_ID A111; [MS3] KO008808 KEIO_ID A111

N-Acetyl-D-cysteine

2-[(1-Hydroxyethylidene)amino]-3-sulphanylpropanoic acid

C5H9NO3S (163.0303)

R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CB - Mucolytics V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78273 - Agent Affecting Respiratory System > C74536 - Mucolytic Agent D019141 - Respiratory System Agents > D005100 - Expectorants D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant S - Sensory organs > S01 - Ophthalmologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Acetylcysteine (N-Acetylcysteine) is a mucolytic agent which reduces the thickness of the mucus. Acetylcysteine is a ROS inhibitor[1]. Acetylcysteine is a cysteine precursor, prevents hemin-induced ferroptosis by neutralizing toxic lipids generated by arachidonate-dependent activity of 5-lipoxygenases[5]. Acetylcysteine induces cell apoptosis[2][3]. Acetylcysteine also has anti-influenza virus activities[7]. Acetylcysteine (N-Acetylcysteine) is a mucolytic agent which reduces the thickness of the mucus. Acetylcysteine is a ROS inhibitor[1]. Acetylcysteine is a cysteine precursor, prevents hemin-induced ferroptosis by neutralizing toxic lipids generated by arachidonate-dependent activity of 5-lipoxygenases[5]. Acetylcysteine induces cell apoptosis[2][3]. Acetylcysteine also has anti-influenza virus activities[7].

Ochratoxin A

(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid

C20H18ClNO6 (403.0823)

Ochratoxin A is found in barley. Mycotoxin. Ochratoxin A is produced by Aspergillus melleus, Aspergillus sulphureus and Penicillium viridicatum.Potential contaminant of foodstuffs, especially cereals. Ochratoxin A is found in stored grain products in UK (1997).Ochratoxin A, a toxin produced by Aspergillus ochraceus and Penicillium verrucosum, is one of the most abundant food-contaminating mycotoxins in the world. Human exposure occurs mainly through consumption of improperly stored food products, particularly contaminated grain and pork products, as well as coffee, wine grapes and dried grapes. The toxin has been found in the tissues and organs of animals, including human blood and breast milk. Ochratoxin A toxicity has large species- and sex-specific differences Mycotoxin. Production by Aspergillus melleus, Aspergillus sulphureus and Penicillium viridicatum.Potential contaminant of foodstuffs, especially cereals. Found in stored grain products in UK (1997) D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D009676 - Noxae > D011042 - Poisons > D009793 - Ochratoxins D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D000077264 - Calcium-Regulating Hormones and Agents D009676 - Noxae > D002273 - Carcinogens D049990 - Membrane Transport Modulators

Uric acid

2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

Uric acid is a heterocyclic purine derivative that is the final oxidation product of purine metabolism. It is a weak acid distributed throughout the extracellular fluid as sodium urate. Uric acid is produced by the enzyme xanthine oxidase, which oxidizes oxypurines such as xanthine into uric acid. In most mammals, except humans and higher primates, the enzyme uricase further oxidizes uric acid to allantoin. Interestingly, during the Miocene epoch (~15-20 million years ago), two distinct mutations in the primate genome occurred that led to a nonfunctioning uricase gene. Consequently, humans, apes, and certain New World monkeys have much higher uric acid levels (>120 μM) compared with other mammals (<<120 uM). The loss of uricase in higher primates parallels the similar loss of the ability to synthesize ascorbic acid vitamin C. This may be because in higher primates uric acid partially replaces ascorbic acid. Like ascorbic acid, uric acid is an antioxidant. In fact, in primates, uric acid is the major antioxidant in serum and is thought to be a major factor in lengthening life-span and decreasing age-specific cancer rates in humans and other primates (PMID: 6947260). Uric acid is also the end product of nitrogen metabolism in birds and reptiles. In these animal species, it is excreted in feces as a dry mass. In humans and other mammals, the amount of urate in the blood depends on the dietary intake of purines, the level of endogenous urate biosynthesis, and the rate of urate excretion. Several kidney urate transporters are involved in the regulation of plasma urate levels. These include the urate transporter 1 (URAT1), which controls the reabsorption of urate as well as a number of organic ion transporters (OAT), such as OAT1 and OAT3, and the ATP-dependent urate export transporter MRP4. URAT1 is believed to be most critical in the regulation of plasma urate levels. (PMID: 17890445) High levels of plasma uric acid lead to a condition called hyperuricemia while low levels are associated with a condition called hypouricemia. Hyperuricemia has been defined as a uric acid concentration greater than 380 μM, while hypouricemia is generally defined as a urate concentration of less than 120 μM. Hyperuricemia can arise from a number of factors, including both acute and chronic causes. Acute causes of hyperuricemia include the intake of large amounts of alcohol, tumor lysis syndrome and a diet that is rich in purines or proteins. Chronic hyperuricemia can arise from a reduction in the kidney’s glomerular filtration rate, a decrease in the excretion of urate or an increase in overall tubular absorption in the kidneys. Hyperuricemia has been linked to a number of diseases and conditions, including gout, hypertension, cardiovascular disease, myocardial infarction, stroke, and renal disease. Uric acid has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Many of the causes of hyperuricemia are correctable either with lifestyle changes or drugs. Lifestyle changes include reducing weight and reducing the consumption of protein, purines, and alcohol. There are two kinds of drugs that can be used to treat chronic hyperuricemia. Xanthine oxidase inhibitors, such as allopurinol, inhibit the production of urate by blocking urate synthesis. Alternately, uricosuric drugs, such as probenecid, sulfinpyrazone, and benzpromarone, are used to reduce the serum urate concentration through the inhibition of the URAT1 transporter. (PMID: 17890445). Uric acid (especially crystalline uric acid) is also thought to be an essential initiator and amplifier of allergic inflammation for asthma and peanut allergies (PMID: 21474346). Uric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=69-93-2 (retrieved 2024-07-17) (CAS RN: 69-93-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

Tris(2-butoxyethyl) phosphate

Phosphoric acid, tris(2-butoxyethyl) ester

C18H39O7P (398.2433)

CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10134; ORIGINAL_PRECURSOR_SCAN_NO 10129 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10034; ORIGINAL_PRECURSOR_SCAN_NO 10029 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10135; ORIGINAL_PRECURSOR_SCAN_NO 10134 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10156; ORIGINAL_PRECURSOR_SCAN_NO 10155 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10080; ORIGINAL_PRECURSOR_SCAN_NO 10079 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10078; ORIGINAL_PRECURSOR_SCAN_NO 10077 CONFIDENCE standard compound; INTERNAL_ID 2467 CONFIDENCE standard compound; INTERNAL_ID 8244 CONFIDENCE standard compound; INTERNAL_ID 8806

Actara

Thiamethoxam

C8H10ClN5O3S (291.0193)

D010575 - Pesticides > D007306 - Insecticides > D000073943 - Neonicotinoids D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 1241; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5832; ORIGINAL_PRECURSOR_SCAN_NO 5830 CONFIDENCE standard compound; INTERNAL_ID 1241; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5856; ORIGINAL_PRECURSOR_SCAN_NO 5853 CONFIDENCE standard compound; INTERNAL_ID 1241; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5865; ORIGINAL_PRECURSOR_SCAN_NO 5862 CONFIDENCE standard compound; INTERNAL_ID 1241; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5851; ORIGINAL_PRECURSOR_SCAN_NO 5850 CONFIDENCE standard compound; INTERNAL_ID 1241; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5874; ORIGINAL_PRECURSOR_SCAN_NO 5871 CONFIDENCE standard compound; INTERNAL_ID 1241; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5871; ORIGINAL_PRECURSOR_SCAN_NO 5868 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2941 CONFIDENCE standard compound; INTERNAL_ID 2595 CONFIDENCE standard compound; INTERNAL_ID 8471

Fumonisin B1

1,2,3-propanetricarboxylic acid, 1,-1-[1-(12-amino-4,9,11-trihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl] ester

C34H59NO15 (721.3885)

Fumonisin B1 is from Fusarium moniliforme Fumonisin B1 is an inhibitor of ceramide synthase D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D037341 - Fumonisins D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D013723 - Teratogens D004791 - Enzyme Inhibitors From Fusarium moniliforme

Ellagic acid

6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

C14H6O8 (302.0063)

Ellagic acid appears as cream-colored needles (from pyridine) or yellow powder. Odorless. (NTP, 1992) Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a geroprotector. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It is functionally related to a gallic acid. Ellagic acid is present in several fruits such as cranberries, strawberries, raspberries, and pomegranates. In pomegranates, there are several therapeutic compounds but ellagic acid is the most active and abundant. Ellagic acid is also present in vegetables. Ellagic acid is an investigational drug studied for treatment of Follicular Lymphoma (phase 2 trial), protection from brain injury of intrauterine growth restricted babies (phase 1 and 2 trial), improvement of cardiovascular function in adolescents who are obese (phase 2 trial), and topical treatment of solar lentigines. Ellagic acids therapeutic action mostly involves antioxidant and anti-proliferative effects. Ellagic acid is a natural product found in Fragaria chiloensis, Metrosideros perforata, and other organisms with data available. Ellagic acid is a metabolite found in or produced by Saccharomyces cerevisiae. A fused four ring compound occurring free or combined in galls. Isolated from the kino of Eucalyptus maculata Hook and E. Hemipholia F. Muell. Activates Factor XII of the blood clotting system which also causes kinin release; used in research and as a dye. Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid. Ellagic acid, also known as ellagate, belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. The antiproliferative and antioxidant properties of ellagic acid have spurred preliminary research into the potential health benefits of ellagic acid consumption. Ellagic acids therapeutic action mostly involves antioxidant and anti-proliferative/anti-cancer effects. Ellagic acid is found, on average, in the highest concentration within a few different foods, such as chestnuts, common walnuts, and japanese walnuts and in a lower concentration in whiskies, arctic blackberries, and cloudberries. Ellagic acid has also been detected, but not quantified in several different foods, such as lowbush blueberries, bilberries, guava, strawberry guava, and bog bilberries. An organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. Widely distributed in higher plants especies dicotyledons. Intestinal astringent, dietary role disputed. Nutriceutical with anticancer and antioxidation props. Ellagic acid is a natural antioxidant, and acts as a potent and ATP-competitive CK2 inhibitor, with an IC50 of 40 nM and a Ki of 20 nM. Ellagic acid is a natural antioxidant, and acts as a potent and ATP-competitive CK2 inhibitor, with an IC50 of 40 nM and a Ki of 20 nM.

Edaravone

3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

C10H10N2O (174.0793)

D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers C26170 - Protective Agent > C1509 - Neuroprotective Agent D020011 - Protective Agents > D000975 - Antioxidants COVID info from PDB, Protein Data Bank N - Nervous system Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Arachidate (20:0)

n-Eicosanoic acid

Arachidic acid, also known as icosanoic acid, is a saturated fatty acid with a 20-carbon chain. It is a minor constituent of butter, perilla oil, peanut oil, corn oil, and cocoa butter. It also constitutes 7.08\\\\% of the fats from the fruit of the durian species Durio graveolens. The salts and esters of arachidic acid are known as arachidates. Its name derives from the Latin arachis that means peanut. It can be formed by the hydrogenation of arachidonic acid. The reduction of arachidic acid yields arachidyl alcohol. Arachidic acid is used for the production of detergents, photographic materials and lubricants. Arachidic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Arachidic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Arachidonic acid (Icosanoic acid), a long-chain fatty acid, is present in all mammalian cells, typically esterified to membrane phospholipids, and is one of the most abundant polyunsaturated fatty acids present in human tissue[1][2]. Arachidonic acid (Icosanoic acid), a long-chain fatty acid, is present in all mammalian cells, typically esterified to membrane phospholipids, and is one of the most abundant polyunsaturated fatty acids present in human tissue[1][2].

Bisphenol F

4,4-Methylenebis(phenol), disodium salt

C13H12O2 (200.0837)

4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1]. 4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1].

Bisphenol A

4,4-Isopropylidenediphenol C12-15 alcohol phosphite

C15H16O2 (228.115)

Bisphenol A, commonly abbreviated as BPA, is an organic compound with two phenol functional groups. It is a difunctional building block of several important plastics and plastic additives. With an annual production of 2–3 million metric tonnes, it is an important monomer in the production of polycarbonate. It is a potential food contaminant arising from its use in reusable polycarbonate food containers such as water carboys, baby bottles and kitchen utensils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D004785 - Environmental Pollutants > D000393 - Air Pollutants D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants CONFIDENCE standard compound; EAWAG_UCHEM_ID 163 Bisphenol A is a phenolic, organic synthetic compound widely used in the production of polycarbonate plastics and epoxy resins. Bisphenol A is a reproductive, developmental, and systemic toxicant, often classified as an endocrine-disrupting compound (EDC). Bisphenol A is associated with many diseases, including cardiovascular diseases, respiratory diseases, diabetes, kidney diseases, obesity, and reproductivedisorders[1][2][3].

1-Hydroxypyrene

1-HYDROXYPYRENE

C16H10O (218.0732)

1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141) [HMDB] 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-Hydroxypyrene is an accepted biomarker of carcinogenic polycyclic aromatic hydrocarbons (PAHs) dose (PMID: 15159317). PAHs are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers (PMID: 15247141). CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5366; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5365; ORIGINAL_PRECURSOR_SCAN_NO 5363 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5373; ORIGINAL_PRECURSOR_SCAN_NO 5371 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5353; ORIGINAL_PRECURSOR_SCAN_NO 5351 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5367; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5334; ORIGINAL_PRECURSOR_SCAN_NO 5333 CONFIDENCE standard compound; INTERNAL_ID 44 D009676 - Noxae > D009153 - Mutagens 1-Hydroxypyrene, a biomarker of exposure to polycyclic aromatic hydrocarbons (PAHs), is analyzed in urine samples. 1-Hydroxypyrene is the major biomarker of exposure to pyrenes[1].

Carteolol

5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one

C16H24N2O3 (292.1787)

Carteolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist used as an anti-arrhythmia agent, an anti-angina agent, an antihypertensive agent, and an antiglaucoma agent. [PubChem]The primary mechanism of the ocular hypotensive action of carteolol in reducing intraocular pressure is most likely a decrease in aqueous humor production. This process is initiated by the non-selective beta1 and beta2 adrenergic receptor blockade. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

typhon

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

C14H16ClN3O2 (293.0931)

CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9257; ORIGINAL_PRECURSOR_SCAN_NO 9255 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9197; ORIGINAL_PRECURSOR_SCAN_NO 9195 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9205; ORIGINAL_PRECURSOR_SCAN_NO 9203 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9250; ORIGINAL_PRECURSOR_SCAN_NO 9246 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4784; ORIGINAL_PRECURSOR_SCAN_NO 4780 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4767; ORIGINAL_PRECURSOR_SCAN_NO 4764 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4773; ORIGINAL_PRECURSOR_SCAN_NO 4771 ORIGINAL_ACQUISITION_NO 4761; CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 4756 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9251; ORIGINAL_PRECURSOR_SCAN_NO 9247 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9148; ORIGINAL_PRECURSOR_SCAN_NO 9147 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4768; ORIGINAL_PRECURSOR_SCAN_NO 4764 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4761; ORIGINAL_PRECURSOR_SCAN_NO 4756 CONFIDENCE standard compound; INTERNAL_ID 553; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4740; ORIGINAL_PRECURSOR_SCAN_NO 4739 KEIO_ID T112; [MS2] KO009258 KEIO_ID T112; [MS3] KO009259 KEIO_ID T112; [MS3] KO009260 D016573 - Agrochemicals D010575 - Pesticides KEIO_ID T112

Nefazodone

1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

C25H32ClN5O2 (469.2244)

Nefazodone hydrochloride (trade name Serzone) is an antidepressant drug marketed by Bristol-Myers Squibb. Its sale was discontinued in 2003 in some countries, due to the small possibility of hepatic (liver) injury, which could lead to the need for a liver transplant, or even death. The incidence of severe liver damage is approximately 1 in 250,000 to 300,000 patient-years. On May 20, 2004, Bristol-Myers Squibb discontinued the sale of Serzone in the United States. [Wikipedia] D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D049990 - Membrane Transport Modulators Nefazodone is an orally active phenylpiperazine antidepressant. Nefazodone can potently and selectively block postsynaptic 5-HT2A receptors, and moderately inhibit 5-HT and noradrenaline reuptake. Nefazodone can also relieve the adverse effects of stress on the the immune system of mice. Nefazodone has a high affinity for CYP3A4 isoenzyme, which indicates that it has certain risk of agent-agent interaction. Nefazodone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=83366-66-9 (retrieved 2024-10-16) (CAS RN: 83366-66-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Cyanuric acid

1,3,5-Triazine-2,4,6-triol (acd/name 4.0)

C3H3N3O3 (129.0174)

Because of their trifunctionality, CYA is a precursor to crosslinking agents, especially for polyurethane resins. Cyanuric acid or 1,3,5-triazine-2,4,6-triol is a chemical compound with the formula (CNOH)3. Like many industrially useful chemicals, this triazine has many synonyms. This white, odorless solid finds use as a precursor or a component of bleaches, disinfectants, and herbicides. In 1997, worldwide production was 160 million kilograms.

Glyphosate

2-[(phosphonomethyl)amino]acetic acid

C3H8NO5P (169.014)

D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals Glyphosate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1071-83-6 (retrieved 2024-09-27) (CAS RN: 1071-83-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Microcystin LR

Cyanoginosin-LR;MC-LR;Toxin T 17 (Microcystis aeruginosa)

C49H74N10O12 (994.5487)

CONFIDENCE standard compound; UCHEM_ID 2992; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins CONFIDENCE standard compound; EAWAG_UCHEM_ID 2992 D004791 - Enzyme Inhibitors

Triclosan

5-Chloro-2-(2,4-dichloro-phenoxy)-phenol

C12H7Cl3O2 (287.9512)

Triclosan is an antibacterial and antifungal agent. It is a polychloro phenoxy phenol. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. According to the Food and Drug Administration (FDA) at the present time there is no evidence that triclosan in personal care products provides an extra benefit to health beyond its anti-gingivitis effect in toothpaste. The FDA does not recommend changing consumer use of triclosan containing products one way or the other due to currently insufficient safety evidence. Studies by the Environmental Protection Agency (EPA) found triclosan to be an effective antibacterial. Triclosan safety is currently under review by the FDA and Health Canada. Triclosan is only found in individuals that have used or taken this drug. D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives D000963 - Antimetabolites > D000960 - Hypolipidemic Agents > D054872 - Fatty Acid Synthesis Inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8632 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8246 CONFIDENCE standard compound; EAWAG_UCHEM_ID 168 D009676 - Noxae > D000963 - Antimetabolites D000890 - Anti-Infective Agents C254 - Anti-Infective Agent

Aflatoxin B1

(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

C17H12O6 (312.0634)

Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus. At least 13 different types of aflatoxin are produced in nature. Aflatoxin B1 is considered the most toxic and is produced by both Aspergillus flavus and Aspergillus parasiticus. The native habitat of Aspergillus is in soil, decaying vegetation, hay, and grains undergoing microbiological deterioration and it invades all types of organic substrates whenever conditions are favourable for its growth. Favourable conditions include high moisture content (at least 7\\\%) and high temperature. Aflatoxins B1 (AFB1) are contaminants of improperly stored foods; they are potent genotoxic and carcinogenic compounds, exerting their effects through damage to DNA. They can also induce mutations that increase oxidative damage (PMID: 17214555). Crops which are frequently affected by Aspergillus contamination include cereals (maize, sorghum, pearl millet, rice, wheat), oilseeds (peanut, soybean, sunflower, cotton), spices (chile peppers, black pepper, coriander, turmeric, ginger), and tree nuts (almond, pistachio, walnut, coconut, brazil nut). Production by Aspergillus flavus and Aspergillus parasiticus. Toxin causing Turkey X disease. One of the most potent carcinogens known in animals. Potential food contaminant especies in grains and nuts D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins Aflatoxin B1 (AFB1) is a Class 1A carcinogen, which is a secondary metabolite of Aspergillus flavus and A. parasiticus. Aflatoxin B1 (AFB1) mainly induces the transversion of G-->T in the third position of codon 249 of the p53 tumor suppressor gene, resulting in mutation[1][2].

Eugenol

Eugenol, Pharmaceutical Secondary Standard; Certified Reference Material

C10H12O2 (164.0837)

Eugenol appears as clear colorless pale yellow or amber-colored liquid. Odor of cloves. Spicy pungent taste. (NTP, 1992) Eugenol is a phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis. It has a role as an allergen, a human blood serum metabolite, a sensitiser, a volatile oil component, a flavouring agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a radical scavenger, an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anaesthetic, an analgesic, a voltage-gated sodium channel blocker, a NF-kappaB inhibitor and an anti-inflammatory agent. It is a phenylpropanoid, a monomethoxybenzene, a member of phenols and an alkenylbenzene. It is functionally related to a guaiacol. Eugenol is a naturally occurring phenolic molecule found in several plants such as cinnamon, clove, and bay leaves. It has been used as a topical antiseptic as a counter-irritant and in dental preparations with zinc oxide for root canal sealing and pain control. Although not currently available in any FDA-approved products (including OTC), eugenol has been found to have anti-inflammatory, neuroprotective, antipyretic, antioxidant, antifungal and analgesic properties. Its exact mechanism of action is unknown, however, it has been shown to interfere with action potential conduction. There are a number of unapproved OTC products available containing eugenol that advertise its use for the treatment of toothache. Eugenol is a Standardized Chemical Allergen. The physiologic effect of eugenol is by means of Increased Histamine Release, and Cell-mediated Immunity. Eugenol, also called clove oil, is an aromatic oil extracted from cloves that is used widely as a flavoring for foods and teas and as an herbal oil used topically to treat toothache and more rarely to be taken orally to treat gastrointestinal and respiratory complaints. Eugenol in therapeutic doses has not been implicated in causing serum enzyme elevations or clinically apparent liver injury, but ingestions of high doses, as with an overdose, can cause severe liver injury. Eugenol is a natural product found in Dahlia sherffii, Elettaria cardamomum, and other organisms with data available. Eugenol is an allyl chain-substituted guaiacol, i.e. 2-methoxy-4-(2-propenyl)phenol. Eugenol is a member of the allylbenzene class of chemical compounds. It is a clear to pale yellow oily liquid extracted from certain essential oils especially from clove oil, nutmeg, cinnamon, and bay leaf. It is slightly soluble in water and soluble in organic solvents. It has a pleasant, spicy, clove-like odor. Eugenol is used in perfumeries, flavorings, essential oils and in medicine as a local antiseptic and anaesthetic. It was used in the production of isoeugenol for the manufacture of vanillin, though most vanillin is now produced from petrochemicals or from by-products of paper manufacture (Wikipedia). 4-Allyl-2-methoxyphenol is a metabolite found in or produced by Saccharomyces cerevisiae. A cinnamate derivative of the shikimate pathway found in CLOVE OIL and other PLANTS. See also: Cinnamon (part of); Clove Oil (part of); Cinnamon Leaf Oil (part of) ... View More ... Eugenol is an allyl chain-substituted guaiacol. Eugenol is a member of the phenylpropanoids class of chemical compounds. It is a clear to pale yellow oily liquid extracted from certain essential oils especially from clove oil, nutmeg, cinnamon, and bay leaf. It is slightly soluble in water and soluble in organic solvents. It has a pleasant, spicy, clove-like aroma. Eugenol is an allyl chain-substituted guaiacol, i.e. 2-methoxy-4-(2-propenyl)phenol. It is a clear to pale yellow oily liquid extracted from certain essential oils especially from clove oil, nutmeg, cinnamon, and bay leaf. Eugenol is used in perfumeries, flavorings, essential oils and in medicine as a local antiseptic and anaesthetic. It was used in the production of isoeugenol for the manufacture of vanillin, though most vanillin is now produced from petrochemicals or from by-products of paper manufacture (Wikipedia). Eugenol is used in perfumeries, flavorings, essential oils and in medicine as a local antiseptic and anesthetic. It is a key ingredient in Indonesian kretek (clove) cigarettes. It was used in the production of isoeugenol for the manufacture of vanillin, though most vanillin is now produced from phenol or from lignin. It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study. Eugenol has a very widespread occurrence in essential oils. Major component of clove oil. Also found in citrus and thyme oils. It is found in foods such as apple, apricot, banana and cherry fruits. Eugenol or 4-allyl-2-methoxyphenol is classified as a phenylpropanoid, formally derived from guaiacol, with an allyl chain positioned para to the hydroxy group. It is soluble in water, alcohol, chloroform, ether and oils. Eugenol is a neutral compound. It is biosynthesized from tyrosine. Eugenol is widely distributed in plants. It is a clear to pale yellow oily liquid extracted from clove oil, nutmeg, cinnamon, basil and bay leaf. It has a pleasant, spicy, clove-like odor with a spicy pungent taste. Eugenol is found in highest concentrations in cloves, allspices, and carrots and in lower concentrations in walnuts, ceylon cinnamons, and wild carrots. Eugenol has also been detected in shea tree, passion fruits, winged beans, fireweeds, and gingers, making it a potential biomarker for the consumption of these foods. Eugenol is used in perfumeries, flavorings and essential oils. It was first used for the manufacture of vanillin (https://doi.org/10.1021/ed054p776), though most vanillin is now produced from petrochemicals or from by-products of paper manufacture. Eugenol is hepatotoxic, meaning it may cause damage to the liver, if consumed in high doses. Eugenol has local antiseptic and anaesthetic properties (PMID:15089054 ; PMID:935250 ) and acts as positive allosteric modulators of the GABA-A receptor. It has high antioxidant, anti-proliferative, and anti-inflammatory activities with potential roles in alleviating and preventing cancer and inflammatory reactions (PMID:27771920 ). A phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D000890 - Anti-Infective Agents D012997 - Solvents [Raw Data] CB226_Eugenol_pos_10eV_CB000079.txt [Raw Data] CB226_Eugenol_pos_20eV_CB000079.txt [Raw Data] CB226_Eugenol_pos_40eV_CB000079.txt [Raw Data] CB226_Eugenol_pos_50eV_CB000079.txt [Raw Data] CB226_Eugenol_pos_30eV_CB000079.txt Eugenol is an essential oil found in cloves with antibacterial, anthelmintic and antioxidant activity. Eugenol is shown to inhibit lipid peroxidation. Eugenol is an essential oil found in cloves with antibacterial, anthelmintic and antioxidant activity. Eugenol is shown to inhibit lipid peroxidation.

Phosalone

O,O-diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}phosphonothioate

C12H15ClNO4PS2 (366.9869)

CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9787; ORIGINAL_PRECURSOR_SCAN_NO 9783 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9765; ORIGINAL_PRECURSOR_SCAN_NO 9762 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9731; ORIGINAL_PRECURSOR_SCAN_NO 9728 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9703; ORIGINAL_PRECURSOR_SCAN_NO 9702 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9750; ORIGINAL_PRECURSOR_SCAN_NO 9747 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9781; ORIGINAL_PRECURSOR_SCAN_NO 9778 Phosalone is an organophosphate chemical commonly used as an insecticide and acaricide. It is developed by Rhone-Poulenc in France but EU eliminated it from pesticide registration on December 2006. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Tris(2-chloroethyl) phosphate

Phosphoric acid, tris(2-chloroethyl)ester

C6H12Cl3O4P (283.9539)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1032 CONFIDENCE standard compound; INTERNAL_ID 8252 CONFIDENCE standard compound; INTERNAL_ID 8790 CONFIDENCE standard compound; INTERNAL_ID 2463 D005411 - Flame Retardants

Dicyclomine

2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylic acid

C19H35NO2 (309.2668)

Dicyclomine is only found in individuals that have used or taken this drug. It is a muscarinic antagonist used as an antispasmodic and in urinary incontinence. It has little effect on glandular secretion or the cardiovascular system. It does have some local anesthetic properties and is used in gastrointestinal, biliary, and urinary tract spasms. [PubChem]Action is achieved via a dual mechanism: (1) a specific anticholinergic effect (antimuscarinic) at the acetylcholine-receptor sites and (2) a direct effect upon smooth muscle (musculotropic). A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders > A03AA - Synthetic anticholinergics, esters with tertiary amino group C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists

Propylthiouracil

6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

C7H10N2OS (170.0514)

Propylthiouracil is only found in individuals that have used or taken this drug. It is a thiourea antithyroid agent. Propythiouracil inhibits the synthesis of thyroxine and inhibits the peripheral conversion of throxine to tri-iodothyronine. It is used in the treatment of hyperthyroidism. (From Martindale, The Extra Pharmacopeoia, 30th ed, p534)Propylthiouracil binds to thyroid peroxidase and thereby inhibits the conversion of iodide to iodine. Thyroid peroxidase normally converts iodide to iodine (via hydrogen peroxide as a cofactor) and also catalyzes the incorporation of the resulting iodide molecule onto both the 3 and/or 5 positions of the phenol rings of tyrosines found in thyroglobulin. Thyroglobulin is degraded to produce thyroxine (T4) and tri-iodothyronine (T3), which are the main hormones produced by the thyroid gland. Therefore propylthiouracil effectively inhibits the production of new thyroid hormones. H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent D009676 - Noxae > D000963 - Antimetabolites KEIO_ID P055 Propylthiouracil (6-n-Propylthiouracil), a thioamide antithyroid agent, is an orally active thyroperoxidase and type-1 deiodinase (DIO1) inhibitor. Propylthiouracil can be used for the Graves disease and hyperthyroidism research[1].

Microcystin RR

C49H75N13O12 (1037.5658)

A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins CONFIDENCE standard compound; EAWAG_UCHEM_ID 3250 CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

Nodularin

Cyclo[3S-amino-9S-methoxy-2S,6E,8S-trimethyl-10-phenyl-4,6-decadienoyl-D--glutamyl-(2Z)-2-(methylamino)-2-butenoyl-(3S)-3-methyl-D--aspartyl-L-arginyl]

C41H60N8O10 (824.4432)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3252

Acetovanillone

1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

C9H10O3 (166.063)

Acetovanillone, also known as 4-hydroxy-3-methoxyacetophenone or acetoguaiacon, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Acetovanillone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Acetovanillone is a faint, sweet, and vanillin tasting compound found in corn and garden onion, which makes acetovanillone a potential biomarker for the consumption of these food products. Acetovanillone may be a unique S.cerevisiae (yeast) metabolite. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5].

Nobiletin

2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one, 9CI

C21H22O8 (402.1315)

Nobiletin is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is functionally related to a flavone. Nobiletin is a natural product found in Citrus tankan, Citrus keraji, and other organisms with data available. See also: Tangerine peel (part of); Citrus aurantium fruit rind (part of). Isolated from peel of king orange (Citrus nobilis), seville orange (Citrus aurantium) and other Citrus subspecies, and the round kumquat (Fortunella japonica). Nobiletin is found in many foods, some of which are sweet bay, citrus, lemon, and grapefruit. Nobiletin is found in citrus. Nobiletin is isolated from peel of king orange (Citrus nobilis), seville orange (Citrus aurantium) and other Citrus species, and the round kumquat (Fortunella japonica A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3 and 4 respectively. D020011 - Protective Agents > D000975 - Antioxidants Nobiletin is a poly-methoxylated flavone from the citrus peel that improves memory loss. Nobiletin is a retinoid acid receptor-related orphan receptors (RORs) agonist. Nobiletin can reduce reactive oxygen species (ROS) levels in differentiated C2C12 myotubes and has anti-inflammation and anti-cancer properties, including anti-angiogenesis, anti-proliferation, anti-metastasis and induced apoptosis[1][2][3][4]. Nobiletin is a poly-methoxylated flavone from the citrus peel that improves memory loss. Nobiletin is a retinoid acid receptor-related orphan receptors (RORs) agonist. Nobiletin can reduce reactive oxygen species (ROS) levels in differentiated C2C12 myotubes and has anti-inflammation and anti-cancer properties, including anti-angiogenesis, anti-proliferation, anti-metastasis and induced apoptosis[1][2][3][4].

Glucoraphanin

{[(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid

Glucoraphanin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucoraphanin has been detected, but not quantified in, several different foods, such as radish, common cabbages, Brassicas, Chinese cabbages, and cabbages. This could make glucoraphanin a potential biomarker for the consumption of these foods. Isolated from radish (Raphanus sativus) and Brassica species seeds or tops. Glucoraphanin is found in many foods, some of which are broccoli, white cabbage, cauliflower, and chinese cabbage. Acquisition and generation of the data is financially supported in part by CREST/JST. Glucoraphanin, a natural glucosinolate found in cruciferous vegetable, is a stable precursor of the Nrf2 inducer sulforaphane, which possesses antioxidant, anti-inflammatory, and anti-carcinogenic effects. Glucoraphanin, a natural glucosinolate found in cruciferous vegetable, is a stable precursor of the Nrf2 inducer sulforaphane, which possesses antioxidant, anti-inflammatory, and anti-carcinogenic effects.

(S,E)-Zearalenone

14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

C18H22O5 (318.1467)

CONFIDENCE standard compound; INTERNAL_ID 211; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4903; ORIGINAL_PRECURSOR_SCAN_NO 4902 CONFIDENCE standard compound; INTERNAL_ID 211; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4907; ORIGINAL_PRECURSOR_SCAN_NO 4903 CONFIDENCE standard compound; INTERNAL_ID 211; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4915; ORIGINAL_PRECURSOR_SCAN_NO 4913 CONFIDENCE standard compound; INTERNAL_ID 211; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4892; ORIGINAL_PRECURSOR_SCAN_NO 4888 CONFIDENCE standard compound; INTERNAL_ID 211; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4889; ORIGINAL_PRECURSOR_SCAN_NO 4888 CONFIDENCE standard compound; INTERNAL_ID 211; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4992; ORIGINAL_PRECURSOR_SCAN_NO 4988 Fungal metabolite of Fusarium subspecies and of Gibberella zeae. Potential food mycotoxin. Has weak estrogenic activity and causes physiol. changes when ingested by animals as foodstuffs contaminant. (S,E)-Zearalenone is found in corn. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Acquisition and generation of the data is financially supported in part by CREST/JST. D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2248 cis-Zearalenone is a metabolite of Fusarium species. Zearalenone is a mycotoxin produced mainly by fungi belonging to the genus Fusarium in foods and feeds. Possess oestrogenic activity in pigs, cattle and sheep, with low acute toxicity. Causes precocious development of mammae and other estrogenic effects in young gilts[1][2]. Zearalenone is a mycotoxin produced mainly by fungi belonging to the genus Fusarium in foods and feeds. Possess oestrogenic activity in pigs, cattle and sheep, with low acute toxicity. Causes precocious development of mammae and other estrogenic effects in young gilts[1][2].

T2 Toxin

11-(Acetyloxy)-2-[(acetyloxy)methyl]-10-hydroxy-1,5-dimethyl-8-oxaspiro[oxirane-2,12-tricyclo[7.2.1.0²,⁷]dodecan]-5-en-4-yl 3-methylbutanoic acid

C24H34O9 (466.2203)

T2 Toxin is isolated from Fusarium species and Trichoderma lignorum. T2 Toxin is an important mycotoxin occurring naturally in various agricultural products. Isolated from Fusarium subspecies and Trichoderma lignorum. Important mycotoxin occurring naturally in various agricultural products D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins T-2 Toxin (T-2 Mycotoxin) is a toxic trichothecene mycotoxin produced by various Fusarium species in feedstuffs and cereal grains, LD50 values of T-2 Toxin in mice and rats are 5.2 and 1.5 mg/kg BWa,respectively [1]. T-2 Toxin (T-2 Mycotoxin) can be transformed into a variety of metabolite, the typical metabolites of T-2 toxin in animals are HT-2 toxin and T-2-triol, which are hydrolysates[1]. T-2 Toxin (T-2 Mycotoxin) is an inhibitor of protein synthesis resulting from binding peptidyltransferase, which is an integral part of the 60s ribosomal subunit. T-2 Toxin (T-2 Mycotoxin) inhibits the synthesis of DNA and RNA, interferes with the metabolism of membrane phospholipids, and increases the level of liver lipid peroxides[1]. T-2 Toxin (T-2 Mycotoxin) induces apoptosis in the immune system, gastrointestinal tissues, and fetal tissues[2].

Adrenic acid

7,10,13,16-Docosatetraenoic acid (van) adrenic acid

C22H36O2 (332.2715)

Adrenic acid, also known as 7,10,13,16-docosatetraenoic acid or adrenate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Adrenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Adrenic acid can be found in blood and in human myelin tissue. Within the cell, adrenic acid is primarily located in the cytoplasm, in the membrane (predicted from logP), and in the peroxisome. It can also be found in the extracellular space. In humans, adrenic acid is involved in alpha-linolenic acid and linoleic acid metabolism. Docosatetraenoic acid designates any straight chain 22:4 fatty acid. In particular, all-cis-7,10,13,16-docosatetraenoic acid is an ω-6 fatty acid with the trivial name adrenic acid (AdA). This is a naturally occurring polyunsaturated fatty acid formed through a 2-carbon chain elongation of arachidonic acid. It is one of the most abundant fatty acids in the early human brain. This unsaturated fatty acid is also metabolized by cells into biologically active products, such as dihomoprostaglandins and dihomo-epoxyeicosatrienoic acids (dihomo-EETs) (Wikipedia). Adrenic acid, which is a prostacyclin inhibitor, appears to be a potential prothrombotic agent (PMID: 1642692). Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692) [HMDB]

Bisphenol S

4-(4-hydroxybenzenesulfonyl)phenol

C12H10O4S (250.03)

CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7059; ORIGINAL_PRECURSOR_SCAN_NO 7056 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3374; ORIGINAL_PRECURSOR_SCAN_NO 3371 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3401; ORIGINAL_PRECURSOR_SCAN_NO 3398 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3420; ORIGINAL_PRECURSOR_SCAN_NO 3416 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7124; ORIGINAL_PRECURSOR_SCAN_NO 7120 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3421; ORIGINAL_PRECURSOR_SCAN_NO 3419 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7099; ORIGINAL_PRECURSOR_SCAN_NO 7095 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3383; ORIGINAL_PRECURSOR_SCAN_NO 3380 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7143; ORIGINAL_PRECURSOR_SCAN_NO 7141 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7085; ORIGINAL_PRECURSOR_SCAN_NO 7082 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7120; ORIGINAL_PRECURSOR_SCAN_NO 7116 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3402; ORIGINAL_PRECURSOR_SCAN_NO 3400 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1086 CONFIDENCE standard compound; INTERNAL_ID 4240 CONFIDENCE standard compound; INTERNAL_ID 8644 CONFIDENCE standard compound; INTERNAL_ID 2370

Glutathione

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid

C10H17N3O6S (307.0838)

Glutathione is a compound synthesized from cysteine, perhaps the most important member of the bodys toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells dont contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathiones clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione). Glutathione (GSH) - reduced glutathione - is a tripeptide with a gamma peptide linkage between the amine group of cysteine (which is attached by normal peptide linkage to a glycine) and the carboxyl group of the glutamate side-chain. It is an antioxidant, preventing damage to important cellular components caused by reactive oxygen species such as free radicals and peroxides. [Wikipedia]. Glutathione is found in many foods, some of which are cashew nut, epazote, ucuhuba, and canada blueberry. Glutathione. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=70-18-8 (retrieved 2024-07-15) (CAS RN: 70-18-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Glutathione reduced (GSH; γ-L-Glutamyl-L-cysteinyl-glycine) is an endogenous antioxidant and is capable of scavenging oxygen-derived free radicals.

Oxidized glutathione

(2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

C20H32N6O12S2 (612.152)

Oxidized glutathione, also known as glutathione disulfide or GSSG, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by the formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. In humans, oxidized glutathione is involved in the metabolic disorder called leukotriene C4 synthesis deficiency pathway. Outside of the human body, oxidized glutathione has been detected, but not quantified in several different foods, such as leeks, star anises, mamey sapotes, climbing beans, and common persimmons. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. Glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. Glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione into S-D-lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-lactoyl-glutathione into glutathione and D-lactate. Glutathione disulfide (GSSG) - oxidized glutathione - is a disulfide derived from two glutathione molecules. In living cells, glutathione disulfide is reduced into two molecules of glutathione with reducing equivalents from the coenzyme NADPH. This reaction is catalyzed by the enzyme glutathione reductase. [Wikipedia]. Glutathione disulfide is found in many foods, some of which are jute, millet, malabar plum, and acorn. [Spectral] Glutathione disulfide (exact mass = 612.15196) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and AMP (exact mass = 347.06308) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Glutathione disulfide (exact mass = 612.15196) and AMP (exact mass = 347.06308) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G008; [MS2] KO008986 C26170 - Protective Agent KEIO_ID G008 Glutathione oxidized (L-Glutathione oxidized) is produced by the oxidation of glutathione. Detoxification of reactive oxygen species is accompanied by production of glutathione oxidized. Glutathione oxidized can be used for the research of sickle cells and erythrocytes[1][2]. Glutathione oxidized (GSSG) is produced by the oxidation of glutathione. Detoxification of reactive oxygen species is accompanied by production of glutathione oxidized. Glutathione oxidized can be used for the research of sickle cells and erythrocytes[1].

Hypotaurine

2-aminoethane-1-sulfinic acid

C2H7NO2S (109.0197)

Hypotaurine belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). Hypotaurine exists in all living species, ranging from bacteria to humans. Within humans, hypotaurine participates in a number of enzymatic reactions. In particular, hypotaurine can be biosynthesized from cysteamine; which is catalyzed by the enzyme 2-aminoethanethiol dioxygenase. In addition, hypotaurine can be biosynthesized from 3-sulfinoalanine through its interaction with the enzyme cysteine sulfinic acid decarboxylase. In humans, hypotaurine is involved in taurine and hypotaurine metabolism. [Spectral] Hypotaurine (exact mass = 109.01975) and Cytosine (exact mass = 111.04326) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Hypotaurine is a product of enzyme cysteamine dioxygenase [EC 1.13.11.19] in taurine and hypotaurine metabolism pathway (KEGG). It may function as an antioxidant and a protective agent under physiological conditions (PMID 14992269). [HMDB] Hypotaurine (2-aminoethanesulfinic acid), an intermediate in taurine biosynthesis from cysteine in astrocytes, is an endogenous inhibitory amino acid of the glycine receptor. Antioxidant[1].

Cysteamine

Dihydrochloride, cysteamine

C2H7NS (77.0299)

Cysteamine is a product of the constitutive degradation of coenzyme A, a process that occurs in all tissues, although some tissues such as brain and heart may have exceptionally high coenzyme A turnover rates. Cysteamine has only one known function, and that is as a precursor for the formation of hypotaurine, which is subsequently oxidized to taurine. The rate of cysteamine production as a result of coenzyme A breakdown is not well understood but it is clear that cysteamine levels are not as dramatically affected by dietary habits as are cysteine levels. Cysteamine is generated from hypotaurine by cysteamine dioxygenase (EC:1.13.11.19), an enzyme that was recently identified in mammals (PMID: 17581819). Cysteamine is the simplest stable aminothiol found in the body. It is used in the treatment of disorders of cystine excretion. Cysteamine cleaves the disulfide bond with cysteine to produce molecules that can escape the metabolic defect in cystinosis and cystinuria. Cyst(e)amine may also serve as an endogenous regulator of immune system activity as well as a potential therapeutic agent for the treatment of Huntington disease. Cysteamine is also used as a radiation-protective agent that oxidizes in air to form cystamine. It can be given intravenously or orally to treat radiation sickness. -- Wikipedia [HMDB] Cysteamine is a product of the constitutive degradation of coenzyme A, a process that occurs in all tissues, although some tissues such as brain and heart may have exceptionally high coenzyme A turnover rates. Cysteamine has only one known function, and that is as a precursor for the formation of hypotaurine, which is subsequently oxidized to taurine. The rate of cysteamine production as a result of coenzyme A breakdown is not well understood but it is clear that cysteamine levels are not as dramatically affected by dietary habits as are cysteine levels. Cysteamine is generated from hypotaurine by cysteamine dioxygenase (EC:1.13.11.19), an enzyme that was recently identified in mammals (PMID:17581819). Cysteamine is the simplest stable aminothiol found in the body. It is used in the treatment of disorders of cystine excretion. Cysteamine cleaves the disulfide bond with cysteine to produce molecules that can escape the metabolic defect in cystinosis and cystinuria. Cyst(e)amine may also serve as an endogenous regulator of immune system activity as well as a potential therapeutic agent for the treatment of Huntington disease. Cysteamine is also used as a radiation-protective agent that oxidizes in air to form cystamine. It can be given intravenously or orally to treat radiation sickness. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent S - Sensory organs > S01 - Ophthalmologicals D065104 - Cystine Depleting Agents

Phenol

Hydroxybenzene

C6H6O (94.0419)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives C - Cardiovascular system > C05 - Vasoprotectives > C05B - Antivaricose therapy > C05BB - Sclerosing agents for local injection An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations > R02AA - Antiseptics D019999 - Pharmaceutical Solutions > D012597 - Sclerosing Solutions N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local D000890 - Anti-Infective Agents D002317 - Cardiovascular Agents D004202 - Disinfectants CONFIDENCE standard compound; INTERNAL_ID 225

gamma-Glutamylcysteine

(2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

C8H14N2O5S (250.0623)

gamma-Glutamylcysteine is a dipeptide composed of gamma-glutamate and cysteine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylcysteine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. gamma-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in the glutamate metabolism pathway (KEGG). G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG). gamma-Glutamyl-cysteine is found in many foods, some of which are cardamom, hyacinth bean, oil palm, and pak choy. Acquisition and generation of the data is financially supported in part by CREST/JST. Gamma-glutamylcysteine (γ-Glutamylcysteine), a dipeptide containing cysteine and glutamic acid, is a precursor to glutathione (GSH). Gamma-glutamylcysteine is a cofactor for glutathione peroxidase (GPx) to increase GSH levels[1].

Imidacloprid

1-[(6-chloro-3-Pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine, 9ci

C9H10ClN5O2 (255.0523)

Imidacloprid is an insecticide Imidacloprid is a neonicotinoid, which is a class of neuro-active insecticides modeled after nicotine. Imidacloprid is a patented chemical, Imidacloprid is manufactured by Bayer Cropscience (part of Bayer AG) and sold under trade names Kohinor, Admire, Advantage, Gaucho, Merit, Confidor, Hachikusan, Premise, Prothor, and Winner. It is marketed as pest control, seed treatment, an insecticide spray, termite control, flea control, and a systemic insecticide. CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6493; ORIGINAL_PRECURSOR_SCAN_NO 6491 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6445; ORIGINAL_PRECURSOR_SCAN_NO 6444 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3049; ORIGINAL_PRECURSOR_SCAN_NO 3048 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3058; ORIGINAL_PRECURSOR_SCAN_NO 3055 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6460; ORIGINAL_PRECURSOR_SCAN_NO 6459 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6485; ORIGINAL_PRECURSOR_SCAN_NO 6481 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3058; ORIGINAL_PRECURSOR_SCAN_NO 3056 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6489; ORIGINAL_PRECURSOR_SCAN_NO 6486 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3125; ORIGINAL_PRECURSOR_SCAN_NO 3122 CONFIDENCE standard compound; INTERNAL_ID 60; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3059; ORIGINAL_PRECURSOR_SCAN_NO 3056 D010575 - Pesticides > D007306 - Insecticides > D000073943 - Neonicotinoids D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2709 CONFIDENCE standard compound; INTERNAL_ID 3036 CONFIDENCE standard compound; INTERNAL_ID 2322 CONFIDENCE standard compound; INTERNAL_ID 8394 D016573 - Agrochemicals Insecticide

Urea

Carbonyl diamide

Urea is a highly soluble organic compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids. Urea is formed in a cyclic pathway known simply as the urea cycle. In this cycle, amino groups donated by ammonia and L-aspartate are converted to urea. Urea is essentially a waste product; it has no physiological function. It is dissolved in blood (in humans in a concentration of 2.5 - 7.5 mmol/liter) and excreted by the kidney in the urine. In addition, a small amount of urea is excreted (along with sodium chloride and water) in human sweat. Urea is found to be associated with primary hypomagnesemia, which is an inborn error of metabolism. B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05B - I.v. solutions > B05BC - Solutions producing osmotic diuresis Formulation aid. Cattle feed supplement. Urea is found in many foods, some of which are globe artichoke, hickory nut, hard wheat, and cherry tomato. D - Dermatologicals > D02 - Emollients and protectives > D02A - Emollients and protectives > D02AE - Carbamide products C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49187 - Osmotic Diuretic Urea is a powerful protein denaturant via both direct and indirect mechanisms[1]. A potent emollient and keratolytic agent[2]. Used as a diuretic agent. Blood urea nitrogen (BUN) has been utilized to evaluate renal function[3]. Widely used in fertilizers as a source of nitrogen and is an important raw material for the chemical industry. Urea is a powerful protein denaturant via both direct and indirect mechanisms[1]. A potent emollient and keratolytic agent[2]. Used as a diuretic agent. Blood urea nitrogen (BUN) has been utilized to evaluate renal function[3]. Widely used in fertilizers as a source of nitrogen and is an important raw material for the chemical industry.

Diethylnitrosamine

N-Nitrosodiethylamine (NDEA)

C4H10N2O (102.0793)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3452 D009676 - Noxae > D000477 - Alkylating Agents N-Nitrosodiethylamine (Diethylnitrosamine) is a potent hepatocarcinogenic dialkylnitrosoamine. N-Nitrosodiethylamine is mainly present in tobacco smoke, water, cheddar cheese, cured, fried meals and many alcoholic beverages. N-Nitrosodiethylamine is responsible for the changes in the nuclear enzymes associated with DNA repair/replication. N-Nitrosodiethylamine results in various tumors in all animal species. The main target organs are the nasal cavity, trachea, lung, esophagus and liver.

2-Methylimidazole

2-Methylimidazole, silver (1+) salt

C4H6N2 (82.0531)

CONFIDENCE standard compound; INTERNAL_ID 8017

Amitrole

2,3-dihydro-1H-1,2,4-triazol-3-imine

C2H4N4 (84.0436)

CONFIDENCE standard compound; INTERNAL_ID 8107 CONFIDENCE standard compound; INTERNAL_ID 2792 D004791 - Enzyme Inhibitors KEIO_ID A045

NA 28:8;O2

(5Z,8Z,11Z,14Z)-N-(3,4-dihydroxyphenethyl)icosa-5,8,11,14-tetraenamide

C28H41NO3 (439.3086)

isopentenyl adenosine

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

C15H21N5O4 (335.1593)

Riboprine, also known as isopentenyladenosine or ipa, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Riboprine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Riboprine can be found in a number of food items such as peppermint, chinese mustard, custard apple, and green bean, which makes riboprine a potential biomarker for the consumption of these food products. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins Acquisition and generation of the data is financially supported in part by CREST/JST. Same as: D05726 N6-Isopentenyladenosine (Riboprine), an RNA modification found in cytokinins, which regulate plant growth/differentiation, and a subset of tRNAs, where it improves the efficiency and accuracy of translation. N6-Isopentenyladenosine, an end product of the mevalonate pathway, is an autophagy inhibitor with an interesting anti-melanoma activity[1][2][3].

Carglumic acid

(2S)-2-(Carbamoylamino)pentanedioic acid

C6H10N2O5 (190.059)

Carglumic acid is an orphan drug used for the treatment of hyperammonaemia in patients with N-acetylglutamate synthase deficiency. This rare genetic disorder results in elevated blood levels of ammonia, which can eventually cross the blood-brain barrier and cause neurologic problems, cerebral edema, coma, and death. Carglumic acid was approved by the U.S. Food and Drug Administration (FDA) on 18 March 2010. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives C78275 - Agent Affecting Blood or Body Fluid KEIO_ID C078

Dehydroascorbic acid

(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

C6H6O6 (174.0164)

Dehydroascorbic acid (DHA) is an oxidized form of ascorbic acid (vitamin C). It is actively imported into the endoplasmic reticulum of cells via glucose transporters. It is trapped therein by reduction back to ascorbate by glutathione and other thiols. Dehydroascorbic acid, also known as L-dehydroascorbate or DHAA, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dehydroascorbic acid has similar biological activity as ascorbic acid. Currently dehydroascorbic acid is an experimental drug with no known approved indications. Dehydroascorbic acid may be a unique E. coli metabolite. Norepinephrine and dehydroascorbic acid can be biosynthesized from dopamine and ascorbic acid through its interaction with the enzyme dopamine beta-hydroxylase. In humans, dehydroascorbic acid is involved in the metabolic disorder called tyrosinemia type I. Concerning dehydroascorbic acids antiviral effect against herpes simplex virus type 1, it is suggested that dehydroascorbic acid acts after replication of viral DNA and prevents the assembly of progeny virus particles. This is important because one study has found that after an ischemic stroke, dehydroascorbic acid has neuroprotective effects by reducing infarct volume, neurological deficits, and mortality. This reaction is reversible, but dehydroascorbic acid can instead undergo irreversible hydrolysis to 2,3-diketogulonic acid. In addition, unlike ascorbic Dehydroascorbic acid acid can cross the blood brain barrier and is then converted to ascorbic acid to enable retention in the brain. Dehydroascorbic acid is made from the oxidation of ascorbic acid. The exact mechanism of action is still being investigated, but some have been elucidated. Both compounds have been shown to have antiviral effects against herpes simplex virus type 1, influenza virus type A and poliovirus type 1 with dehydroascorbic acid having the stronger effect. In the body, both dehydroascorbic acid and ascorbic acid have similar biological activity as antivirals but dehydroascorbic acid also has neuroprotective effects. Even though dehydroascorbic acid and ascorbic acid have similar effects, their mechanism of action seems to be different. Dehydroascorbic acid, also known as dehydroascorbate, is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dehydroascorbic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Dehydroascorbic acid can be found in a number of food items such as white cabbage, gram bean, mexican groundcherry, and common pea, which makes dehydroascorbic acid a potential biomarker for the consumption of these food products. Dehydroascorbic acid may be a unique E.coli metabolite. Dehydroascorbic acid (DHA) is an oxidized form of ascorbic acid (vitamin C). It is actively imported into the endoplasmic reticulum of cells via glucose transporters. It is trapped therein by reduction back to ascorbate by glutathione and other thiols. The (free) chemical radical semidehydroascorbic acid (SDA) also belongs to the group of oxidized ascorbic acids . D018977 - Micronutrients > D014815 - Vitamins Dehydroascorbic acid, a blood-brain barrier transportable form of vitamin C, mediates potent cerebroprotection in experimental stroke. Dehydroascorbic acid, a blood-brain barrier transportable form of vitamin C, mediates potent cerebroprotection in experimental stroke.

p,p'-DDE

1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

C14H8Cl4 (315.938)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Benzo[k]fluoranthene

pentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene

C20H12 (252.0939)

Chrysene

1,2,5,6-Dibenzonaphthalene

C18H12 (228.0939)

Chrysene is a high molecular weight (HMW), polycyclic aromatic hydrocarbon (PAH) known for its recalcitrance and carcinogenic properties[1]. Chrysene is a high molecular weight (HMW), polycyclic aromatic hydrocarbon (PAH) known for its recalcitrance and carcinogenic properties[1].

Fluoranthene

Benzo[JK]fluorene

C16H10 (202.0782)

D004791 - Enzyme Inhibitors

Phenanthrene

Phenanthracene

C14H10 (178.0782)

Phenanthrene is a polycyclic aromatic hydrocarbon (PAH) and has been frequently used as an indicator for monitoring PAH contaminated matrices[1]. Phenanthrene induces oxidative stress and inflammation[2].

13-L-Hydroperoxylinoleic acid

(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid

C18H32O4 (312.23)

(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate, also known as 13s-hydroperoxy-9z,11e-octadecadienoic acid or 13(S)-hpode, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is considered to be an octadecanoid lipid molecule (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be synthesized from octadeca-9,11-dienoic acid (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can also be synthesized into pinellic acid and 13(S)-HPODE methyl ester (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found in a number of food items such as lingonberry, lemon thyme, watermelon, and agave, which makes (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate a potential biomarker for the consumption of these food products (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found primarily in blood. 13-L-Hydroperoxylinoleic acid (13(S)-HPODE) is one of the primary products of the major polyunsaturated fatty acids (linoleic acid and arachidonic acid) from the 15-lipoxygenase pathway (EC 1.13.11.31). 13(S)-HPODE is a rather unstable metabolite and is rapidly metabolized to more stable secondary products such as diverse forms of hydroxy fatty acids (via reduction of the hydroperoxy group), alkoxy radicals (via homolytic cleavage of the peroxy group), forms of dihydro(pero)xy fatty acids (via lipoxygenase-catalysed double and triple oxygenation), or epoxy leukotrienes (via a hydrogen abstraction from a doubly allylic methylene group and a homolytic cleavage of the hydroperoxy group) (PMID: 9082450). D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

Myricitrin

5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

C21H20O12 (464.0955)

Myricitrin is a chemical compound. It can be isolated from the root bark of Myrica cerifera (Bayberry, a small tree native to North America). Myricetin 3-rhamnoside is found in many foods, some of which are common grape, black walnut, highbush blueberry, and lentils. Myricitrin is found in black walnut. Myricitrin is a chemical compound. It can be isolated from the root bark of Myrica cerifera (Bayberry, a small tree native to North America) Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CB067_Myricitrin_pos_30eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_40eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_10eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_50eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_20eV_CB000029.txt [Raw Data] CB067_Myricitrin_neg_40eV_000020.txt [Raw Data] CB067_Myricitrin_neg_30eV_000020.txt [Raw Data] CB067_Myricitrin_neg_50eV_000020.txt [Raw Data] CB067_Myricitrin_neg_10eV_000020.txt [Raw Data] CB067_Myricitrin_neg_20eV_000020.txt Myricitrin is a major antioxidant flavonoid[1]. Myricitrin is a major antioxidant flavonoid[1].

Behenic acid

Docosanoic acid from Rapeseed

Behenic acid, also known as docosanoate or 1-docosanoic acid, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, behenic acid is considered to be a fatty acid lipid molecule. Behenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Behenic acid can be found in a number of food items such as rice, opium poppy, pepper (c. frutescens), and gram bean, which makes behenic acid a potential biomarker for the consumption of these food products. Behenic acid can be found primarily in blood, feces, and urine. Behenic acid (also docosanoic acid) is a carboxylic acid, the saturated fatty acid with formula C21H43COOH. In appearance, it consists of white to cream color crystals or powder with a melting point of 80 °C and boiling point of 306 °C . Behenic acid, also docosanoic acid, is a normal carboxylic acid, a fatty acid with formula C21H43COOH. It is an important constituent of the behen oil extracted from the seeds of the Ben-oil tree, and it is so named from the Persian month Bahman when the roots of this tree were harvested. Behenic acid has been identified in the human placenta (PMID:32033212). Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans. Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans.

3-Nitrobenzanthrone

C17H9NO3 (275.0582)

CONFIDENCE standard compound; INTERNAL_ID 16

1-Pyrroline-5-carboxylic acid

delta-1-Pyrroline-5-carboxylate, 14C-labeled, (+-)-isomer

C5H7NO2 (113.0477)

1-Pyrroline-5-carboxylic acid (CAS: 2906-39-0) is an enamine or an imino acid that forms upon the spontaneous dehydration of L-glutamate gamma-semialdehyde in aqueous solutions. The stereoisomer (S)-1-pyrroline-5-carboxylate is an intermediate in glutamate metabolism, arginine degradation, and proline biosynthesis and degradation. It can also be converted into or be formed from three amino acids: L-glutamate, L-ornithine, and L-proline. In particular, it is synthesized via the oxidation of proline by pyrroline-5-carboxylate reductase 1 (PYCR1) (EC 1.5.1.2) or by proline dehydrogenase (PRODH) (EC 1.5.99.8). It is hydrolyzed into L-glutamate by delta-1-pyrroline-5-carboxylate dehydrogenase (ALDH4A1) (EC 1.5.1.12). It is also one of the few metabolites that can act as a precursor to other metabolites of both the urea cycle and the tricarboxylic acid (TCA) cycle. Under certain conditions, pyrroline-5-carboxylate can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of pyrroline-5-carboxylate are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. Hyperprolinemia type II results in high levels of pyrroline-5-carboxylate. People with hyperprolinemia type II have signs and symptoms that vary in severity, but they are more likely than type I to have seizures or intellectual disability. Pyrroline-5-carboxylate is highly reactive and excess quantities have been shown to cause cell death and apoptosis (PMID: 15548746). (s)-1-pyrroline-5-carboxylate, also known as delta-1-pyrroline-5-carboxylate, (+-)-isomer, belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (s)-1-pyrroline-5-carboxylate is soluble (in water) and a moderately acidic compound (based on its pKa). (s)-1-pyrroline-5-carboxylate can be found in a number of food items such as beech nut, mango, oyster mushroom, and other bread, which makes (s)-1-pyrroline-5-carboxylate a potential biomarker for the consumption of these food products (s)-1-pyrroline-5-carboxylate may be a unique E.coli metabolite.

Quinone

cyclohexa-2,5-diene-1,4-dione

C6H4O2 (108.0211)

Quinone is also called 1,4-benzoquinone or cyclohexadienedione. Quinones are oxidized derivatives of aromatic compounds and are often readily made from reactive aromatic compounds with electron-donating substituents such as phenols and catechols, which increase the nucleophilicity of the ring and contributes to the large redox potential needed to break aromaticity. Derivatives of quinones are common constituents of biologically relevant molecules. Some serve as electron acceptors in electron transport chains such as those in photosynthesis (plastoquinone, phylloquinone), and aerobic respiration (ubiquinone). Quinone is a common constituent of biologically relevant molecules (e.g. Vitamin K1 is phylloquinone). A natural example of quinones as oxidizing agents is the spray of bombardier beetles. Hydroquinone is reacted with hydrogen peroxide to produce a fiery blast of steam, a strong deterent in the animal world. 1,4-Benzoquinone, commonly known as para-quinone or quinone, is a chemical compound with the formula C6H4O2. 1,4-Benzoquinone is found in barley, olive, and anise. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

Curcumin

InChI=1\C21H20O6\c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2\h3-13,22,24-25H,1-2H3\b7-3+,8-4+,16-13

C21H20O6 (368.126)

C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials relative retention time with respect to 9-anthracene Carboxylic Acid is 1.286 D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors D004396 - Coloring Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 1.290 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.289 [Raw Data] CBA71_Curcumin_neg_10eV.txt [Raw Data] CBA71_Curcumin_neg_30eV.txt [Raw Data] CBA71_Curcumin_neg_40eV.txt [Raw Data] CBA71_Curcumin_pos_30eV.txt [Raw Data] CBA71_Curcumin_pos_20eV.txt [Raw Data] CBA71_Curcumin_pos_40eV.txt [Raw Data] CBA71_Curcumin_neg_50eV.txt [Raw Data] CBA71_Curcumin_pos_10eV.txt [Raw Data] CBA71_Curcumin_pos_50eV.txt [Raw Data] CBA71_Curcumin_neg_20eV.txt Curcumin (Diferuloylmethane), a natural phenolic compound, is a p300/CREB-binding protein-specific inhibitor of acetyltransferase, represses the acetylation of histone/nonhistone proteins and histone acetyltransferase-dependent chromatin transcription. Curcumin shows inhibitory effects on NF-κB and MAPKs, and has diverse pharmacologic effects including anti-inflammatory, antioxidant, antiproliferative and antiangiogenic activities. Curcumin induces stabilization of Nrf2 protein through Keap1 cysteine modification. Curcumin (Diferuloylmethane), a natural phenolic compound, is a p300/CREB-binding protein-specific inhibitor of acetyltransferase, represses the acetylation of histone/nonhistone proteins and histone acetyltransferase-dependent chromatin transcription. Curcumin shows inhibitory effects on NF-κB and MAPKs, and has diverse pharmacologic effects including anti-inflammatory, antioxidant, antiproliferative and antiangiogenic activities. Curcumin induces stabilization of Nrf2 protein through Keap1 cysteine modification.

Dictamnine

4-methoxyfuro(2,3-b)quinoline

C12H9NO2 (199.0633)

Dictamnine (Dictamine) exhibits cytotoxicity to human cervical and colon cancer cells and also has antibacterial and antifungal activities. Dictamnine (Dictamine) exhibits cytotoxicity to human cervical and colon cancer cells and also has antibacterial and antifungal activities.

alpha-Tocopherol acetate

2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetic acid

C31H52O3 (472.3916)

D020011 - Protective Agents > D000975 - Antioxidants > D024505 - Tocopherols Vitamin E supplement and antioxidant for foodstuffs Vitamin E supplement and antioxidant for foodstuff D018977 - Micronutrients > D014815 - Vitamins Same as: D01735 D-α-Tocopherol acetate (D-Vitamin E acetate) can be hydrolyzed to d-alpha-tocopherol (VE) and absorbed in the small intestine[1]. D-α-Tocopherol acetate (D-Vitamin E acetate) can be hydrolyzed to d-alpha-tocopherol (VE) and absorbed in the small intestine[1].

Oleuropein

Methyl (2S,4S,E)-4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate

C25H32O13 (540.1843)

Oleuropein is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a plant metabolite, a radical scavenger, an anti-inflammatory agent, an antineoplastic agent, an antihypertensive agent, a NF-kappaB inhibitor, an apoptosis inducer, an antioxidant and a nutraceutical. It is a secoiridoid glycoside, a beta-D-glucoside, a methyl ester, a member of catechols, a diester and a member of pyrans. Oleuropein is a natural product found in Jasminum officinale, Olea capensis, and other organisms with data available. Oleuropein is found in fruits. Oleuropein is a bitter principle of olives. Nutriceutical with antioxidant properties.Oleuropein is a chemical compound found in olive leaf from the olive tree (and leaves of privet) together with other closely related compounds such as 10-hydroxyoleuropein, ligstroside, and 10-hydroxyligstroside. All these compounds are tyrosol esters of elenolic acid that are further hydroxylated and glycosylated. Oleuropein and its metabolite hydroxytyrosol have powerful antioxidant activity both in vivo and in vitro and give extra-virgin olive oil its bitter, pungent taste. Oleuropein preparations have been claimed to strengthen the immune system A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000890 - Anti-Infective Agents Oleuropein, found in olive leaves and oil, exerts antioxidant, anti-inflammatory and anti-atherogenic effects through direct inhibition of PPARγ transcriptional activity[1]. Oleuropein induces apoptosis in breast cancer cells via the p53-dependent pathway and through the regulation of Bax and Bcl2 genes. Oleuropein also inhibits aromatase[2]. Oleuropein, found in olive leaves and oil, exerts antioxidant, anti-inflammatory and anti-atherogenic effects through direct inhibition of PPARγ transcriptional activity[1]. Oleuropein induces apoptosis in breast cancer cells via the p53-dependent pathway and through the regulation of Bax and Bcl2 genes. Oleuropein also inhibits aromatase[2]. Oleuropein, found in olive leaves and oil, exerts antioxidant, anti-inflammatory and anti-atherogenic effects through direct inhibition of PPARγ transcriptional activity[1]. Oleuropein induces apoptosis in breast cancer cells via the p53-dependent pathway and through the regulation of Bax and Bcl2 genes. Oleuropein also inhibits aromatase[2].

Coenzyme Q10

2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C59H90O4 (862.6839)

Coenzyme Q10 (ubiquinone) is a naturally occurring compound widely distributed in animal organisms and in humans. The primary compounds involved in the biosynthesis of ubiquinone are 4-hydroxybenzoate and the polyprenyl chain. An essential role of coenzyme Q10 is as an electron carrier in the mitochondrial respiratory chain. Moreover, coenzyme Q10 is one of the most important lipophilic antioxidants, preventing the generation of free radicals as well as oxidative modifications of proteins, lipids, and DNA, it and can also regenerate the other powerful lipophilic antioxidant, alpha-tocopherol. Antioxidant action is a property of the reduced form of coenzyme Q10, ubiquinol (CoQ10H2), and the ubisemiquinone radical (CoQ10H*). Paradoxically, independently of the known antioxidant properties of coenzyme Q10, the ubisemiquinone radical anion (CoQ10-) possesses prooxidative properties. Decreased levels of coenzyme Q10 in humans are observed in many pathologies (e.g. cardiac disorders, neurodegenerative diseases, AIDS, cancer) associated with intensive generation of free radicals and their action on cells and tissues. In these cases, treatment involves pharmaceutical supplementation or increased consumption of coenzyme Q10 with meals as well as treatment with suitable chemical compounds (i.e. folic acid or B-group vitamins) which significantly increase ubiquinone biosynthesis in the organism. Estimation of coenzyme Q10 deficiency and efficiency of its supplementation requires a determination of ubiquinone levels in the organism. Therefore, highly selective and sensitive methods must be applied, such as HPLC with UV or coulometric detection. For a number of years, coenzyme Q (CoQ10 in humans) was known for its key role in mitochondrial bioenergetics; later studies demonstrated its presence in other subcellular fractions and in plasma, and extensively investigated its antioxidant role. These two functions constitute the basis on which research supporting the clinical use of CoQ10 is founded. Also at the inner mitochondrial membrane level, coenzyme Q is recognized as an obligatory co-factor for the function of uncoupling proteins and a modulator of the transition pore. Furthermore, recent data reveal that CoQ10 affects expression of genes involved in human cell signalling, metabolism, and transport and some of the effects of exogenously administered CoQ10 may be due to this property. Coenzyme Q is the only lipid soluble antioxidant synthesized endogenously. In its reduced form, CoQH2, ubiquinol, inhibits protein and DNA oxidation but it is the effect on lipid peroxidation that has been most deeply studied. Ubiquinol inhibits the peroxidation of cell membrane lipids and also that of lipoprotein lipids present in the circulation. Dietary supplementation with CoQ10 results in increased levels of ubiquinol-10 within circulating lipoproteins and increased resistance of human low-density lipoproteins to the initiation of lipid peroxidation. Moreover, CoQ10 has a direct anti-atherogenic effect, which has been demonstrated in apolipoprotein E-deficient mice fed with a high-fat diet. (PMID: 15928598, 17914161). COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C - Cardiovascular system > C01 - Cardiac therapy C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Same as: D01065 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Enniatin B

C33H57N3O9 (639.4095)

An enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents CONFIDENCE Reference Standard (Level 1)

Azamethiphos

S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioic acid

C9H10ClN2O5PS (323.9737)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents

Batyl alcohol

3-(octadecyloxy)propane-1,2-diol

C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.

Pyruvaldehyde

alpha-Ketopropionaldehyde

C3H4O2 (72.0211)

Methylglyoxal, also known as 2-ketopropionaldehyde or 2-oxopropanal, is a member of the class of compounds known as alpha ketoaldehydes. Alpha ketoaldehydes are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Methylglyoxal is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methylglyoxal can be found in a number of food items such as shiitake, yellow zucchini, roman camomile, and carob, which makes methylglyoxal a potential biomarker for the consumption of these food products. Methylglyoxal can be found primarily in blood and urine, as well as throughout most human tissues. Methylglyoxal exists in all living species, ranging from bacteria to humans. In humans, methylglyoxal is involved in few metabolic pathways, which include glycine and serine metabolism, pyruvaldehyde degradation, pyruvate metabolism, and spermidine and spermine biosynthesis. Methylglyoxal is also involved in several metabolic disorders, some of which include hyperglycinemia, non-ketotic, pyruvate kinase deficiency, non ketotic hyperglycinemia, and pyruvate decarboxylase E1 component deficiency (PDHE1 deficiency). Moreover, methylglyoxal is found to be associated with diabetes mellitus type 2. Methylglyoxal, also called pyruvaldehyde or 2-oxopropanal, is the organic compound with the formula CH3C(O)CHO. Gaseous methylglyoxal has two carbonyl groups, an aldehyde and a ketone but in the presence of water, it exists as hydrates and oligomers. It is a reduced derivative of pyruvic acid . Pyruvaldehyde is an organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals.

Terpinolene

1-methyl-4-(propan-2-ylidene)cyclohexene p-mentha-1,4(8)-diene

Terpinolene (TPO), also known as alpha-terpinolene or isoterpinene, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, terpinolene is considered to be an isoprenoid lipid molecule. Terpinolene is a very hydrophobic monoterpenoid, practically insoluble in water, and relatively neutral. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes in plants is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in the plastids (PMID:7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Terpinolene is one of the constituents of turpentine and an isomer of terpinene. It appears colourless to pale yellow liquid. Alpha-terpinolene has been identified as an abundant monoterpene in the essential oil of Cannabis sativa plants (PMID:6991645 ). There are more than 140 known terpenes in cannabis and the combination of these terepenoids produces the skunky, fruity odor characteristic of C. savita. Although common in cannabis cultivars, terpinolene is typically found in relatively low amounts. On the other hand, the concentration of terpinolene can be has high as 30\\% of the essential oil. It is thought that terpinolene offers a mildly sedative effect and can reduce anxiety (PMID:28826544 ). In particular, terpinolene is a central nervous system depressant that has been shown to induce drowsiness (PMID:23339024 ). Terpinolene has been demonstrated to prevent LDL oxidation and is of potential interest in the treatment of atherogenesis and coronary artery disease (PMID:28826544 ). Terpinolene exhibits antifungal and larvicidal properties (PMID:28826544 ). Terpinolene is also an effective anti-microbial agent, particularly against E coli and Staphylococcus bacteria (PMID:16402540 ). Terpinolene is also employed as a fragrence ingredient in lotions, insect repellents (similar to other terpenes), perfumes, and soaps. Terpinolene is also a constituent of many other essential oils e. g. Citrus, Mentha, Juniperus, Myristica species. Parsnip oil (Pastinaca sativa) in particular, is a major source (40-70\\%). Terpinolene is a sweet, citrus, and fresh tasting compound. It produces a floral, woody or herbal aroma reminiscent of pine needles. In addition to being found in various plant essential oils, terpinolene is found in a few different foods and spices, such as allspice, apples, sage, rosemary, parsnips, nutmegs, and wild carrots and in a lower concentration in sweet bay, star anises, turmerics, apricots, cumins, evergreen blackberries, red bell peppers, and caraway. Constituent of many essential oils e.g. Citrus, Mentha, Juniperus, Myristica subspecies Parsnip oil (Pastinaca sativa) is a major source (40-70\\%). Flavouring ingredient. Terpinolene is found in many foods, some of which are coriander, ceylon cinnamon, pine nut, and caraway.

Water

oxidane

H2O (18.0106)

Water is a chemical substance that is essential to all known forms of life. It appears colorless to the naked eye in small quantities, though it is actually slightly blue in color. It covers 71\\% of Earths surface. Current estimates suggest that there are 1.4 billion cubic kilometers (330 million m3) of it available on Earth, and it exists in many forms. It appears mostly in the oceans (saltwater) and polar ice caps, but it is also present as clouds, rain water, rivers, freshwater aquifers, lakes, and sea ice. Water in these bodies perpetually moves through a cycle of evaporation, precipitation, and runoff to the sea. Clean water is essential to human life. In many parts of the world, it is in short supply. From a biological standpoint, water has many distinct properties that are critical for the proliferation of life that set it apart from other substances. It carries out this role by allowing organic compounds to react in ways that ultimately allow replication. All known forms of life depend on water. Water is vital both as a solvent in which many of the bodys solutes dissolve and as an essential part of many metabolic processes within the body. Metabolism is the sum total of anabolism and catabolism. In anabolism, water is removed from molecules (through energy requiring enzymatic chemical reactions) in order to grow larger molecules (e.g. starches, triglycerides and proteins for storage of fuels and information). In catabolism, water is used to break bonds in order to generate smaller molecules (e.g. glucose, fatty acids and amino acids to be used for fuels for energy use or other purposes). Water is thus essential and central to these metabolic processes. Water is also central to photosynthesis and respiration. Photosynthetic cells use the suns energy to split off waters hydrogen from oxygen. Hydrogen is combined with CO2 (absorbed from air or water) to form glucose and release oxygen. All living cells use such fuels and oxidize the hydrogen and carbon to capture the suns energy and reform water and CO2 in the process (cellular respiration). Water is also central to acid-base neutrality and enzyme function. An acid, a hydrogen ion (H+, that is, a proton) donor, can be neutralized by a base, a proton acceptor such as hydroxide ion (OH-) to form water. Water is considered to be neutral, with a pH (the negative log of the hydrogen ion concentration) of 7. Acids have pH values less than 7 while bases have values greater than 7. Stomach acid (HCl) is useful to digestion. However, its corrosive effect on the esophagus during reflux can temporarily be neutralized by ingestion of a base such as aluminum hydroxide to produce the neutral molecules water and the salt aluminum chloride. Human biochemistry that involves enzymes usually performs optimally around a biologically neutral pH of 7.4. (Wikipedia). Water, also known as purified water or dihydrogen oxide, is a member of the class of compounds known as homogeneous other non-metal compounds. Homogeneous other non-metal compounds are inorganic non-metallic compounds in which the largest atom belongs to the class of other nonmetals. Water can be found in a number of food items such as caraway, oxheart cabbage, alaska wild rhubarb, and japanese walnut, which makes water a potential biomarker for the consumption of these food products. Water can be found primarily in most biofluids, including ascites Fluid, blood, cerebrospinal fluid (CSF), and lymph, as well as throughout all human tissues. Water exists in all living species, ranging from bacteria to humans. In humans, water is involved in several metabolic pathways, some of which include cardiolipin biosynthesis CL(20:4(5Z,8Z,11Z,14Z)/18:0/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)), cardiolipin biosynthesis cl(i-13:0/i-15:0/i-20:0/i-24:0), cardiolipin biosynthesis CL(18:0/18:0/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)), and cardiolipin biosynthesis cl(a-13:0/i-18:0/i-13:0/i-19:0). Water is also involved in several metabolic disorders, some of which include de novo triacylglycerol biosynthesis tg(i-21:0/i-13:0/21:0), de novo triacylglycerol biosynthesis tg(22:0/20:0/i-20:0), de novo triacylglycerol biosynthesis tg(a-21:0/i-20:0/i-14:0), and de novo triacylglycerol biosynthesis tg(i-21:0/a-17:0/i-12:0). Water is a drug which is used for diluting or dissolving drugs for intravenous, intramuscular or subcutaneous injection, according to instructions of the manufacturer of the drug to be administered [fda label]. Water plays an important role in the world economy. Approximately 70\\% of the freshwater used by humans goes to agriculture. Fishing in salt and fresh water bodies is a major source of food for many parts of the world. Much of long-distance trade of commodities (such as oil and natural gas) and manufactured products is transported by boats through seas, rivers, lakes, and canals. Large quantities of water, ice, and steam are used for cooling and heating, in industry and homes. Water is an excellent solvent for a wide variety of chemical substances; as such it is widely used in industrial processes, and in cooking and washing. Water is also central to many sports and other forms of entertainment, such as swimming, pleasure boating, boat racing, surfing, sport fishing, and diving .

Hydrogen peroxide

Hydrogen peroxide (H2O2)

H2O2 (34.0055)

Hydrogen peroxide (H2O2) is a very pale blue liquid that appears colourless in a dilute solution. H2O2 is slightly more viscous than water and is a weak acid. H2O2 is unstable and slowly decomposes in the presence of light. It has strong oxidizing properties and is, therefore, a powerful bleaching agent that is mostly used for bleaching paper. H2O2 has also found use as a disinfectant and as an oxidizer. H2O2 in the form of carbamide peroxide is widely used for tooth whitening (bleaching), both in professionally- and in self-administered products. H2O2 is a well-documented component of living cells and is a normal metabolite of oxygen in the aerobic metabolism of cells and tissues. A total of 31 human cellular H2O2 generating enzymes has been identified so far (PMID: 25843657). H2O2 plays important roles in host defence and oxidative biosynthetic reactions. At high levels (>100 nM) H2O2 is toxic to most cells due to its ability to non-specifically oxidize proteins, membranes and DNA, leading to general cellular damage and dysfunction. However, at low levels (<10 nM), H2O2 functions as a signalling agent, particularly in higher organisms. In plants, H2O2 plays a role in signalling to cause cell shape changes such as stomatal closure and root growth. As a messenger molecule in vertebrates, H2O2 diffuses through cells and tissues to initiate cell shape changes, to drive vascular remodelling, and to activate cell proliferation and recruitment of immune cells. H2O2 also plays a role in redox sensing, signalling, and redox regulation (PMID: 28110218). This is normally done through molecular redox “switches” such as thiol-containing proteins. The production and decomposition of H2O2 are tightly regulated (PMID: 17434122). In humans, H2O2 can be generated in response to various stimuli, including cytokines and growth factors. H2O2 is degraded by several enzymes including catalase and superoxide dismutase (SOD), both of which play important roles in keeping the amount of H2O2 in the body below toxic levels. H2O2 also appears to play a role in vitiligo. Vitiligo is a skin pigment disorder leading to patchy skin colour, especially among dark-skinned individuals. Patients with vitiligo have low catalase levels in their skin, leading to higher levels of H2O2. High levels of H2O2 damage the epidermal melanocytes, leading to a loss of pigment (PMID: 10393521). Accumulating evidence suggests that hydrogen peroxide H2O2 plays an important role in cancer development. Experimental data have shown that cancer cells produce high amounts of H2O2. An increase in the cellular levels of H2O2 has been linked to several key alterations in cancer, including DNA changes, cell proliferation, apoptosis resistance, metastasis, angiogenesis and hypoxia-inducible factor 1 (HIF-1) activation (PMID: 17150302, 17335854, 16677071, 16607324, 16514169). H2O2 is found in most cells, tissues, and biofluids. H2O2 levels in the urine can be significantly increased with the consumption of coffee and other polyphenolic-containing beverages (wine, tea) (PMID: 12419961). In particular, roasted coffee has high levels of 1,2,4-benzenetriol which can, on its own, lead to the production of H2O2. Normal levels of urinary H2O2 in non-coffee drinkers or fasted subjects are between 0.5-3 uM/mM creatinine whereas, for those who drink coffee, the levels are between 3-10 uM/mM creatinine (PMID: 12419961). It is thought that H2O2 in urine could act as an antibacterial agent and that H2O2 is involved in the regulation of glomerular function (PMID: 10766414). A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives It is used in foods as a bleaching agent, antimicrobial agent and oxidising agent C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides D000890 - Anti-Infective Agents

Manganese

Mn (54.938)

D018977 - Micronutrients > D014131 - Trace Elements Manganese is a chemical element, designated by the symbol Mn. It has the atomic number 25. Manganese(II) ions function as cofactors for a number of enzymes in higher organisms, where they are essential in detoxification of superoxide free radicals. The element is a required trace mineral for all known living organisms. [Wikipedia]. Manganese is found in many foods, some of which are egg roll, hyacinth bean, popcorn, and nutmeg.

Copper

Copper, ion (cu2+)

Cu (62.9296)

Copper is an essential nutrient to all higher plants and animals. Physiologically, it exists as an ion in the body. In animals, it is found primarily in the bloodstream, as a cofactor in various enzymes, and in copper-based pigments. In the body, copper shifts between the cuprous (Cu1+) and cupric (Cu2+) forms, though the majority of the bodys copper is in the Cu2+ form. The ability of copper to easily accept and donate electrons explains its important role in oxidation-reduction (redox) reactions and in scavenging free radicals. Copper is a critical functional component of a number of essential enzymes known as cuproenzymes. For instance, the copper-dependent enzyme, cytochrome c oxidase, plays a critical role in cellular energy production. By catalyzing the reduction of molecular oxygen (O2) to water (H2O), cytochrome c oxidase generates an electrical gradient used by the mitochondria to create the vital energy-storing molecule, ATP. Another cuproenzyme, lysyl oxidase, is required for the cross-linking of collagen and elastin, which are essential for the formation of strong and flexible connective tissue. Another cuproeznyme, Monoamine oxidase (MAO), plays a role in the metabolism of the neurotransmitters norepinephrine, epinephrine, and dopamine. MAO also functions in the degradation of the neurotransmitter serotonin, which is the basis for the use of MAO inhibitors as antidepressants. One of the most important cuproenzymes is Superoxide dismutase (SOD). SOD functions as an antioxidant by catalyzing the conversion of superoxide radicals (free radicals or ROS) to hydrogen peroxide, which can subsequently be reduced to water by other antioxidant enzymes. Two forms of SOD contain copper: 1) copper/zinc SOD is found within most cells of the body, including red blood cells, and 2) extracellular SOD is a copper-containing enzyme found at high levels in the lungs and low levels in blood plasma. In sufficient amounts, copper can be poisonous or even fatal to organisms. Copper is normally bound to cuproenzymes (such as SOD, MOA) and is thus only toxic when unsequestered and unmediated. It is believed that zinc and copper compete for absorption in the digestive tract so that a diet that is excessive in one of these minerals may result in a deficiency in the other. An imbalance of zinc and copper status might be involved in human hypertension. Furthermore, copper is found to be associated with hyperzincaemia and hypercalprotectinaemia and Wilsons disease, which are inborn errors of metabolism. Copper(2+), also known as copper, ion (cu2+) or copper (ii) ion, is a member of the class of compounds known as homogeneous transition metal compounds. Homogeneous transition metal compounds are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Copper(2+) can be found in a number of food items such as common grape, black cabbage, loquat, and spelt, which makes copper(2+) a potential biomarker for the consumption of these food products. Copper(2+) can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine, as well as throughout most human tissues. Copper(2+) exists in all living species, ranging from bacteria to humans. In humans, copper(2+) is involved in several metabolic pathways, some of which include tyrosine metabolism, disulfiram action pathway, riboflavin metabolism, and histidine metabolism. Copper(2+) is also involved in several metabolic disorders, some of which include monoamine oxidase-a deficiency (MAO-A), hawkinsinuria, tyrosinemia type I, and alkaptonuria. Moreover, copper(2+) is found to be associated with alzheimers disease, wilsons disease, hyperzincaemia and hypercalprotectinaemia, and multiple sclerosis. Copper(2+) is a non-carcinogenic (not listed by IARC) potentially toxic compound. In cases of suspected copper poisoning, penicillamine is the drug of choice, and dimercaprol, a heavy metal chelating agent, is often administered. Vinegar is not recommended, as it assists in solubilizing insoluble copper salts (T3DB). G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02B - Contraceptives for topical use > G02BA - Intrauterine contraceptives D018977 - Micronutrients > D014131 - Trace Elements

Hydrogen sulfide

Hydrogen sulfide (H2(SX))

H2S (33.9877)

Hydrogen sulfide, also known as h2s or acide sulfhydrique, is a member of the class of compounds known as other non-metal sulfides. Other non-metal sulfides are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals. Hydrogen sulfide can be found in a number of food items such as small-leaf linden, agar, devilfish, and nutmeg, which makes hydrogen sulfide a potential biomarker for the consumption of these food products. Hydrogen sulfide can be found primarily in blood and feces, as well as throughout most human tissues. Hydrogen sulfide exists in all living species, ranging from bacteria to humans. In humans, hydrogen sulfide is involved in a couple of metabolic pathways, which include cysteine metabolism and cystinosis, ocular nonnephropathic. Hydrogen sulfide is also involved in beta-mercaptolactate-cysteine disulfiduria, which is a metabolic disorder. Moreover, hydrogen sulfide is found to be associated with hydrogen sulfide poisoning. Hydrogen sulfide is a non-carcinogenic (not listed by IARC) potentially toxic compound. Hydrogen sulfide often results from the microbial breakdown of organic matter in the absence of oxygen gas, such as in swamps and sewers; this process is commonly known as anaerobic digestion. H 2S also occurs in volcanic gases, natural gas, and in some sources of well water. The human body produces small amounts of H 2S and uses it as a signaling molecule . Treatment involves immediate inhalation of amyl nitrite, injections of sodium nitrite, inhalation of pure oxygen, administration of bronchodilators to overcome eventual bronchospasm, and in some cases hyperbaric oxygen therapy (HBO). HBO therapy has anecdotal support and remains controversial (L1139) (T3DB). Hydrogen sulfide is a highly toxic and flammable gas. Because it is heavier than air it tends to accumulate at the bottom of poorly ventilated spaces. Although very pungent at first, it quickly deadens the sense of smell, so potential victims may be unaware of its presence until it is too late. H2S arises from virtually anywhere where elemental sulfur comes into contact with organic material, especially at high temperatures. Hydrogen sulfide is a covalent hydride chemically related to water (H2O) since oxygen and sulfur occur in the same periodic table group. It often results when bacteria break down organic matter in the absence of oxygen, such as in swamps, and sewers (alongside the process of anaerobic digestion). It also occurs in volcanic gases, natural gas and some well waters. It is also important to note that Hydrogen sulfide is a central participant in the sulfur cycle, the biogeochemical cycle of sulfur on Earth. As mentioned above, sulfur-reducing and sulfate-reducing bacteria derive energy from oxidizing hydrogen or organic molecules in the absence of oxygen by reducing sulfur or sulfate to hydrogen sulfide. Other bacteria liberate hydrogen sulfide from sulfur-containing amino acids. Several groups of bacteria can use hydrogen sulfide as fuel, oxidizing it to elemental sulfur or to sulfate by using oxygen or nitrate as oxidant. The purple sulfur bacteria and the green sulfur bacteria use hydrogen sulfide as electron donor in photosynthesis, thereby producing elemental sulfur. (In fact, this mode of photosynthesis is older than the mode of cyanobacteria, algae and plants which uses water as electron donor and liberates oxygen). Hydrogen sulfide can be found in Alcaligenes, Chromobacteriumn, Klebsiella, Proteus and Pseudomonas (PMID: 13061742). D018377 - Neurotransmitter Agents > D064426 - Gasotransmitters D004785 - Environmental Pollutants > D000393 - Air Pollutants

NITRIC ACID

HNO3 (62.9956)

D053834 - Explosive Agents

Superoxide

Superoxide anion radical

O2- (31.9898)

Superoxide is the anionic form O2. It is important as the product of the one-electron reduction of dioxygen (oxygen gas), which occurs widely in nature. With one unpaired electron, the superoxide ion is a free radical. It is also paramagnetic. The biological toxicity of superoxide is due to its capacity to inactivate iron-sulfur cluster containing enzymes (which are critical in a wide variety of metabolic pathways), thereby liberating free iron in the cell, which can undergo fenton-chemistry and generate the highly reactive hydroxyl radical. In its HO2 form, superoxide can also initiate lipid peroxidation of polyunsaturated fatty acids. It also reacts with carbonyl compounds and halogenated carbons to create toxic peroxy radicals. As such, superoxide is a main cause of oxidative stress. Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to Methemoglobin. Because superoxide is toxic, nearly all organisms living in the presence of oxygen contain isoforms of the superoxide scavenging enzyme, superoxide dismutase, or SOD. SOD is an extremely efficient enzyme; it catalyzes the neutralization of superoxide nearly as fast as the two can diffuse together spontaneously in solution. Genetic inactivation ("knockout") of SOD produces deleterious phenotypes in organisms ranging from bacteria to mice. The latter species dies around 21 days after birth if the mitochondrial variant of SOD (Mn-SOD) is inactivated, and suffers from multiple pathologies, including reduced lifespan, liver cancer, muscle atrophy, cataracts and female infertility when the cytoplasmic (Cu, Zn -SOD) variant is inactivated. With one unpaired electron, the superoxide ion is a free radical and therefore paramagnetic. In living organisms, superoxide dismutase protects the cell from the deleterious effects of superoxides. Superoxide is the anionic form O2. It is important as the product of the one-electron reduction of dioxygen (oxygen gas), which occurs widely in nature. With one unpaired electron, the superoxide ion is a free radical. It is also paramagnetic. The biological toxicity of superoxide is due to its capacity to inactivate iron-sulfur cluster containing enzymes (which are critical in a wide variety of metabolic pathways), thereby liberating free iron in the cell, which can undergo fenton-chemistry and generate the highly reactive hydroxyl radical. In its HO2 form, superoxide can also initiate lipid peroxidation of polyunsaturated fatty acids. It also reacts with carbonyl compounds and halogenated carbons to create toxic peroxy radicals. As such, superoxide is a main cause of oxidative stress.; Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to Methemoglobin. D009676 - Noxae > D016877 - Oxidants > D013481 - Superoxides D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

Fluoride

Fluorine anion

F- (18.9984)

Fluorine (Latin: fluere, meaning "to flow"), is the chemical element with the symbol F and atomic number 9. It is a nonmetallic, diatomic gas that is a trace element and member of the halogen family. Pure fluorine (F2) is a corrosive, poisonous, pale yellowish brown gas that is a powerful oxidizing agent. It is the most reactive and electronegative of all the elements (4.0), and readily forms compounds with most other elements. Fluorine even combines with the noble gases, krypton, xenon, and radon. Even in dark, cool conditions, fluorine reacts explosively with hydrogen. It is so reactive that glass, metals, and even water, as well as other substances, burn with a bright flame in a jet of fluorine gas. It is far too reactive to be found in elemental form and has such an affinity for most elements, including silicon, that it can neither be prepared nor be kept in ordinary glass vessels. Instead, it must be kept in specialized quartz tubes lined with a very thin layer of fluorocarbons. In moist air it reacts with water to form also-dangerous hydrofluoric acid. Elemental fluorine is a powerful oxidizer which can cause organic material, combustibles, or other flammable materials to ignite. Both elemental fluorine and fluoride ions are highly toxic and must be handled with great care and any contact with skin and eyes should be strictly avoided. Physiologically, fluorine. exists as an ion in the body. When it is a free element, fluorine has a characteristic pungent odor that is detectable in concentrations as low as 20 nL/L. Fluorine is used in dentistry as flouride (Fluorides) to prevent dental caries. Sodium and stannous salts of fluorine are commonly used in dentifrices. Contact of exposed skin with HF (hydrofluoric acid) solutions posses one of the most extreme and insidious industrial threats-- one which is exacerbated by the fact that HF damages nerves in such a way as to make such burns initially painless. The HF molecule is capable of rapidly migrating through lipid layers of cells which would ordinarily stop an ionized acid, and the burns are typically deep. HF may react with calcium, permanently damaging the bone. More seriously, reaction with the bodys calcium can cause cardiac arrhythmias, followed by cardiac arrest brought on by sudden chemical changes within the body. These cannot always be prevented with local or intravenous injection of calcium salts. HF spills over just 2.5\\% of the bodys surface area, despite copious immediate washing, have been fatal If the patient survives, HF burns typically produce open wounds of an especially slow-healing nature. Fluorine in the form of fluorspar (also called fluorite) (calcium fluoride) was described in 1530 by Georgius Agricola for its use as a flux , which is a substance that is used to promote the fusion of metals or minerals. In 1670 Schwanhard found that glass was etched when it was exposed to fluorspar that was treated with acid. Karl Scheele and many later researchers, including Humphry Davy, Gay-Lussac, Antoine Lavoisier, and Louis Thenard all would experiment with hydrofluoric acid, easily obtained by treating calcium fluoride (fluorspar) with concentrated sulfuric acid. Fluoride is the anion F-, the reduced form of fluorine F. Compounds containing fluoride anions and those containing covalent bonds to fluorine are called fluorides. Fluoride is found in many foods, some of which are rum, black-eyed pea, pear, and corn chip. D020011 - Protective Agents > D002327 - Cariostatic Agents > D005459 - Fluorides D001697 - Biomedical and Dental Materials

Mercury

mercury(II) cation

Hg (201.9706)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AK - Mercurial products Mercury is a metal that is a liquid at room temperature. Mercury has a long and interesting history deriving from its use in medicine and industry, with the resultant toxicity produced. In high enough doses, all forms of mercury can produce toxicity. The most devastating tragedies related to mercury toxicity in recent history include Minamata Bay and Niagata, Japan in the 1950s, and Iraq in the 1970s. More recent mercury toxicity issues include the extreme toxicity of the dimethylmercury compound noted in 1998, the possible toxicity related to dental amalgams, and the disproved relationship between vaccines and autism related to the presence of the mercury-containing preservative, thimerosal.; Hair has been used in many studies as a bioindicator of mercury exposure for human populations. At the time of hair formation, mercury from the blood capillaries penetrates into the hair follicles. As hair grows approximately 1 cm each month, mercury exposure over time is recapitulated in hair strands. Mercury levels in hair closest to the scalp reflect the most recent exposure, while those farthest from the scalp are representative of previous blood concentrations. Sequential analyses of hair mercury have been useful for identifying seasonal variations over time in hair mercury content, which may be the result of seasonal differences in bioavailability of fish and differential consumption of piscivorous and herbivorous fish species. Knowledge of the relation between fish-eating practices and hair mercury levels is particularly important for adequate mitigation strategies. Physiologically, it exists as an ion in the body. Methyl mercury is well absorbed, and because the biological half-life is long, the body burden in humans may reach high levels. People who frequently eat contaminated seafood can acquire mercury concentrations that are potentially dangerous to the fetus in pregnant women. The dose-response relationships have been extensively studied, and the safe levels of exposure have tended to decline. Individual methyl mercury exposure is usually determined by analysis of mercury in blood and hair. ; Whilst the clinical features of acute mercury poisoning have been well described, chronic low dose exposure to mercury remains poorly characterised and its potential role in various chronic disease states remains controversial. Low molecular weight thiols, i.e. sulfhydryl containing molecules such as cysteine, are emerging as important factors in the transport and distribution of mercury throughout the body due to the phenomenon of "Molecular Mimicry" and its role in the molecular transport of mercury. Chelation agents such as the dithiols sodium 2,3-dimercaptopropanesulfate (DMPS) and meso-2,3-dimercaptosuccinic acid (DMSA) are the treatments of choice for mercury toxicity. Alpha-lipoic acid (ALA), a disulfide, and its metabolite dihydrolipoic acid (DHLA), a dithiol, have also been shown to have chelation properties when used in an appropriate manner. Whilst N-acetyl-cysteine (NAC) and glutathione (GSH) have been recommended in the treatment of mercury toxicity in the past, an examination of available evidence suggests these agents may in fact be counterproductive. Zinc and selenium have also been shown to exert protective effects against mercury toxicity, most likely mediated by induction of the metal binding proteins metallothionein and selenoprotein-P. Evidence suggests however that the co-administration of selenium and dithiol chelation agents during treatment may also be counter-productive. Finally, the issue of diagnostic testing for chronic, historical or low dose mercury poisoning is considered including an analysis of the influence of ligand interactions and nutritional factors upon the accuracy of "chelation challenge" tests. (PMID: 17448359, 17408840, 17193738). Mercury is found in many foods, some of which are rice, wild carrot, horseradish, and endive.

Iodine

molecular iodine

I2 (253.809)

Elemental iodine (I2) is poisonous if taken orally in larger amounts; 2?3 grams of it is a lethal dose for an adult human.; Elemental iodine is an oxidizing irritant and direct contact with skin can cause lesions, so iodine crystals should be handled with care. Solutions with high elemental iodine concentration such as tincture of iodine are capable of causing tissue damage if use for cleaning and antisepsis is prolonged.; In many ways, 129I is similar to 36Cl. It is a soluble halogen, fairly non-reactive, exists mainly as a non-sorbing anion, and is produced by cosmogenic, thermonuclear, and in-situ reactions. In hydrologic studies, 129I concentrations are usually reported as the ratio of 129I to total I (which is virtually all 127I). As is the case with 36Cl/Cl, 129I/I ratios in nature are quite small, 10?14 to 10?10 (peak thermonuclear 129I/I during the 1960s and 1970s reached about 10?7). 129I differs from 36Cl in that its halflife is longer (15.7 vs. 0.301 million years), it is highly biophilic, and occurs in multiple ionic forms (commonly, I? and IO3?) which have different chemical behaviors. This makes it fairly easy for 129I to enter the biosphere as it becomes incorporated into vegetation, soil, milk, animal tissue, etc.; Iodic acid (HIO3) and its salts are strong oxidizers. Periodic acid (HIO4) cleaves vicinal diols along the C-C bond to give aldehyde fragments. 2-Iodoxybenzoic acid and Dess-Martin periodinane are hypervalent iodine oxidants used to specifically oxidize alcohols to ketones or aldehydes. Iodine pentoxide is a strong oxidant as well.; Iodine (pronounced /?a?.?da?n/ EYE-o-dyne, /?a?.?d?n/ EYE-o-d?n, or in chemistry /?a?.?di?n/ EYE-o-deen; from Greek: ????? iodes "violet"), is a chemical element that has the symbol I and atomic number 53. Naturally-occurring iodine is a single isotope with 74 neutrons. Chemically, iodine is the second least reactive of the halogens, and the second most electropositive halogen, trailing behind astatine in both of these categories. However, the element does not occur in the free state in nature. As with all other halogens (members of Group 17 in the periodic table), when freed from its compounds iodine forms diatomic molecules (I2).; Iodine forms many compounds. Potassium iodide is the most commercially significant iodine compound. It is a convenient source of the iodide anion; it is easier to handle than sodium iodide because it is not hygroscopic. Sodium iodide is especially useful in the Finkelstein reaction, because it is soluble in acetone, while potassium iodide is poorly so. In this reaction, an alkyl chloride is converted to an alkyl iodide. This relies on the insolubility of sodium chloride in acetone to drive the reaction:; Iodine is a common general stain used in thin-layer chromatography. It is also used in the Gram stain as a mordant, after the sample is treated with crystal violet.; Iodine is an essential trace element for life, the heaviest element commonly needed by living organisms, and the second-heaviest known to be used by any form of life (only tungsten, a component of a few bacterial enzymes, has a higher atomic number and atomic weight). Iodines main role in animal biology is as constituents of the thyroid hormones, thyroxine (T4) and triiodothyronine (T3). These are made from addition condensation products of the amino acid tyrosine, and are stored prior to release in an iodine-containing protein called thyroglobulin. T4 and T3 contain four and three atoms of iodine per molecule, respectively. The thyroid gland actively absorbs iodide from the blood to make and release these hormones into the blood, actions which are regulated by a second hormone TSH from the pituitary. Thyroid hormones are phylogenetically very old molecules which are synthesized by most multicellular organisms, and which even have some effect on unicellular organisms.; Iodine is an essential trace element. Chemically, iodine is the least reactive of the halogens, and the most ele... Iodine is an essential trace element. Chemically, iodine is the least reactive of the halogens, and the most electropositive halogen after astatine. However, iodine does not occur in the free state in nature. As with all other halogens , when freed from its compounds iodine forms diatomic molecules (I2). Iodine and its compounds are primarily used in medicine, photography, and dyes. Iodine is required for the production of thyroid hormones, which are essential for normal brain development, and the fetus, newborn, and young child are particularly vulnerable to iodine deficiency. Physiologically, iodine exists as an ion in the body. The iodine requirement increases during pregnancy and recommended intakes are in the range of 220-250 microg/day. Monitoring iodine status during pregnancy is a challenge. New recommendations from World Health Organization suggest that a median urinary iodine concentration >250 microg/L and <500 microg/L indicates adequate iodine intake in pregnancy. Based on this range, it appears that many pregnant women in have inadequate intakes. Thyroid-stimulating hormone concentration in the newborn is a sensitive indicator of mild iodine deficiency in late pregnancy. The potential adverse effects of mild iodine deficiency during pregnancy are uncertain. Controlled trials of iodine supplementation in mildly iodine-deficient pregnant women suggest beneficial effects on maternal and newborn serum thyroglobulin and thyroid volume, but no effects on maternal and newborn total or free thyroid hormone concentrations. There are no long-term data on the effect of iodine supplementation on birth outcomes or infant development. New data from well-controlled studies indicate that iodine repletion in moderately iodine-deficient school-age children has clear benefits: it improves cognitive and motor function; it also increases concentrations of insulin-like growth factor 1 and insulin-like growth factor-binding protein 3, and improves somatic growth. (PMID: 17956157). D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AG - Iodine products D018977 - Micronutrients > D014131 - Trace Elements D000890 - Anti-Infective Agents

Cadmium

Cadmium, ion (CD2+)

Cd (113.9034)

Cadmium (group IIB of the periodic table of elements) is a heavy metal. It is not a naturally occurring metal in biological systems. Cadmium poses severe risks to human health. Physiologically, it exists as an ion in the body. Up to this day, it has not been shown that cadmium has any physiological function within the human body. Interest has therefore risen in its biohazardous potential. As first described by Friedrich Stromeyer (Gottingen, Germany) in 1817, cadmium intoxication can lead to kidney, bone, and pulmonary damage. Cadmium is widely used in industrial processes, e.g as an anticorrosive agent, as a stabilizer in PVC products, as a colour pigment, a neutron absorber in nuclear power plants, and in the fabrication of nickel cadmium batteries. Phosphate fertilizers also show a big cadmium load. Although some cadmium containing products can be recycled, a large share of the general cadmium pollution is caused by dumping and incinerating cadmium polluted waste. In Scandinavia for example, cadmium concentration in agricultural soil increases by 0.2 percent per year. Total global emission of cadmium amounts to 7000 t/year. The maximum permissible value for workers according to German law is 15 ug/l. For comparison: Non-smokers show an average cadmium blood concentration of 0.5 ug/l. Basically there are three possible ways of cadmium resorption: Gastrointestinal, pulmonary and dermal. The uptake through the human gastrointestinal is approximately 5 percent of an ingested amount of cadmium, depending on the exact dose and nutritional composition. The major source of inhalative cadmium intoxication is cigarette smoke. The human lung resorbes 40 to 60 percent of the cadmium in tobacco smoke. Little research has been done on dermal absorption of cadmium. Two mechanisms facilitate cadmium absorption by the skin: binding of a free cadmium ion to sulfhydryl radicals of cysteine in epidermal keratins, or an induction and complexing with metallothionein. Once taken up by the blood, the majority of cadmium is transported bound to proteins, such as Albumin and Metallothionein. The first organ reached after cadmium uptake into the GI-blood is the liver. Here cadmium induces the production of Metallothionein. After consecutive hepatocyte necrosis and apoptosis, Cd-Metallothionein complexes are washed into sinusoidal blood. From here, parts of the absorbed cadmium enter the entero-hepatical cycle via secretion into the biliary tract in form of Cadmium-glutathione conjugates. Enzymatically degraded to cadmium-cysteine complexes in the biliary tree, cadmium reenters the small intestines. The main organ for long-term cadmium accumulation is the kidney. Here the half life period for cadmium is approximately 10 years. A life long intake can therefore lead to a cadmium accumulation in the kidney, consequently resulting in tubulus cell necrosis. The blood concentration of cadmium serves as a reliable indicator for a recent exposition, while the urinary concentration reflects past exposure, body burden and renal accumulation. Excretion of Cadmium takes place via faeces and urine. (PMID: 16961932). Cadmium, also known as cadmium, ion (cd2+) or cadmium ion, is a member of the class of compounds known as homogeneous transition metal compounds. Homogeneous transition metal compounds are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Cadmium can be found in a number of food items such as capers, horseradish, malabar spinach, and wax apple, which makes cadmium a potential biomarker for the consumption of these food products. Cadmium can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine. Moreover, cadmium is found to be associated with alzheimers disease, macular degeneration, multiple sclerosis, and parkinsons disease. Cadmium is formally rated as a carcinogenic (IARC 1) potentially toxic compound. Cadmium is a chemical element with symbol Cd and atomic number 48. This soft, bluish-white metal is chemically similar to the two other stable metals in group 12, zinc and mercury. Like zinc, it demonstrates oxidation state +2 in most of its compounds, and like mercury, it has a lower melting point than the transition metals in groups 3 through 11. Cadmium and its congeners in group 12 are often not considered transition metals, in that they do not have partly filled d or f electron shells in the elemental or common oxidation states. The average concentration of cadmium in Earths crust is between 0.1 and 0.5 parts per million (ppm). It was discovered in 1817 simultaneously by Stromeyer and Hermann, both in Germany, as an impurity in zinc carbonate . Acute inhalation of cadmium fumes results in metal fume fever, which is characterized by chills, fever, headache, weakness, dryness of the nose and throat, chest pain, and coughing. Ingestion of cadmium causes vomiting and diarrhea (L6) (T3DB).

Acrolein

trans-Acrolein formylethylene

C3H4O (56.0262)

Acrolein (systematic name: propenal) is the simplest unsaturated aldehyde. It is a colourless liquid with a piercing, disagreeable, acrid smell. The smell of burnt fat (i.e. when cooking oil is heated to its smoke point) is caused by glycerol in the burning fat breaking down into acrolein. It is produced industrially from propylene and mainly used as a biocide and a building block to other chemical compounds, such as the amino acid methionine. Acrolein is used as an etherification agent in the preparation of modified food starches. Acrolein is an herbicide and algicide used in water treatment. It is produced by microorganisms, e.g. Clostridium perfringens. Acrolein is a relatively electrophilic compound and a reactive one, hence its high toxicity. It is a good Michael acceptor, hence its useful reaction with thiols. It forms acetals readily, a prominent one being the spirocycle derived from pentaerythritol, diallylidene pentaerythritol. Acrolein participates in many Diels-Alder reactions, even with itself. Via Diels-Alder reactions, it is a precursor to some commercial fragrances, including lyral, norbornene-2-carboxaldehyde, and myrac aldehyde. Acrolein is toxic and is a strong irritant for the skin, eyes, and nasal passages. The main metabolic pathway for acrolein is the alkylation of glutathione. The WHO suggests a tolerable oral acrolein intake of 7.5 µg/day per kilogram of body weight. Although acrolein occurs in French fries, the levels are only a few micrograms per kilogram. Acrolein has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). Present in fruit aromas, black tea, carrot, cooked potato, cheeses, white wine, hydrolyzed soy protein, turkey, pork, beef fat and other foods. It is used as an etherification agent in the preparation of modified food starches. Herbicide and algicide used in water treatment. Production by microorganisms, e.g. Clostridium perfringens. 2-Propenal is found in many foods, some of which are napa cabbage, sacred lotus, devilfish, and garlic.

Selenium

Selenium ion (se2+)

Se (79.9165)

Selenium-dependent enzymes and selenoprotein P regulate immune and endothelial cell function. (PMID: 16607122). Thyroid hormone synthesis, metabolism and action require adequate availability of the essential trace elements iodine and selenium, which affect homeostasis of thyroid hormone-dependent metabolic pathways. The three selenocysteine-containing iodothyronine deiodinases constitute a novel gene family. Selenium is retained and deiodinase expression is maintained at almost normal levels in the thyroid gland, the brain and several other endocrine tissues during selenium deficiency, thus guaranteeing adequate local and systemic levels of the active thyroid hormone T(3). (PMID: 16131327). The trace element nutrient selenium (Se) discharges its well-known nutritional antioxidant activity through the Se-dependent glutathione peroxidases. It also regulates nuclear factor activities by redox mechanisms through the selenoprotein thioredoxin reductases. Converging data from epidemiological, ecological, and clinical studies have shown that Se can decrease the risk for some types of human cancers, especially those of the prostate, lung, and colon. Mechanistic studies have indicated that the methylselenol metabolite pool has many desirable attributes of chemoprevention, targeting both cancer cells and vascular endothelial cells, whereas the hydrogen selenide pool in excess of selenoprotein synthesis can lead to DNA single strand breaks, which may be mediated by some reactive oxygen species. (PMID: 16356132). SePP (selenoprotein P) is the major transporter of Se in the serum. Moreover, in the sanctuary area of the brain, SePP was shown to play a hitherto unexpected role as a local Se storage and recycling protein that directly maintains brain Se levels. Physiologically, it exists as an ion in the body. The function of Se is important in normal brain metabolism, redox regulation, antioxidant defenses, thyroid hormone metabolism and the development of neurodegenerative conditions. (PMID: 15720294). In areas where soils are low in bioavailable selenium (Se), potential Se deficiencies cause health risks for humans. (PMID: 16028492) Dietary selenium comes from cereals, meat, fish, and eggs. The recommended dietary allowance for adults is 55 micrograms per day. D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements Essential dietary component

Acrylamide

American cyanamid P-250

C3H5NO (71.0371)

Acrylamide (or acrylic amide) is an organic compound with the chemical formula CH2=CHC(O)NH2. It is a white odorless solid, soluble in water and several organic solvents. It is produced industrially as a precursor to polyacrylamides, which find many uses as water-soluble thickeners and flocculation agents. It is highly toxic, likely to be carcinogenic,and partly for that reason it is mainly handled as an aqueous solution. It is a chemical used in many industries around the world and more recently was found to form naturally in foods cooked at high temperatures. Acrylamide is a neurotoxicant, reproductive toxicant, and carcinogen in animal species. Only the neurotoxic effects have been observed in humans and only at high levels of exposure in occupational settings. The mechanism underlying neurotoxic effects of ACR may be basic to the other toxic effects seen in animals. This mechanism involves interference with the kinesin-related motor proteins in nerve cells or with fusion proteins in the formation of vesicles at the nerve terminus and eventual cell death. Neurotoxicity and resulting behavioral changes can affect reproductive performance of ACR-exposed laboratory animals with resulting decreased reproductive performance. Further, the kinesin motor proteins are important in sperm motility, which could alter reproduction parameters. Effects on kinesin proteins could also explain some of the genotoxic effects on ACR. These proteins form the spindle fibers in the nucleus that function in the separation of chromosomes during cell division. This could explain the clastogenic effects of the chemical noted in a number of tests for genotoxicity and assays for germ cell damage. Other mechanisms underlying ACR-induced carcinogenesis or nerve toxicity are likely related to an affinity for sulfhydryl groups on proteins. Binding of the sulfhydryl groups could inactive proteins/enzymes involved in DNA repair and other critical cell functions. Direct interaction with DNA may or may not be a major mechanism for cancer induction in animals. The DNA adducts that form do not correlate with tumor sites and ACR is mostly negative in gene mutation assays except at high doses that may not be achievable in the diet. All epidemiologic studies fail to show any increased risk of cancer from either high-level occupational exposure or the low levels found in the diet. In fact, two of the epidemiologic studies show a decrease in cancer of the large bowel. A number of risk assessment studies were performed to estimate increased cancer risk. The results of these studies are highly variable depending on the model. There is universal consensus among international food safety groups in all countries that examined the issue of ACR in the diet that not enough information is available at this time to make informed decisions on which to base any regulatory action. Too little is known about levels of this chemical in different foods and the potential risk from dietary exposure. Avoidance of foods containing ACR would result in worse health issues from an unbalanced diet or pathogens from under cooked foods. There is some consensus that low levels of ACR in the diet are not a concern for neurotoxicity or reproductive toxicity in humans, although further research is need to study the long-term, low-level cumulative effects on the nervous system. Any relationship to cancer risk from dietary exposure is hypothetical at this point and awaits more definitive studies. (PMID:17492525). Polyacrylamides are used as flocculants as a filtration aid in the treatment of waste water and expressed sugar juices and as clarifying agents in a variety of food products. Asparagine-derived Maillard production found in trace amounts in a variety of cooked and processed foods. Subject of a food scare in 2001-2 but concern may have been overstated.

2-Aminoacrylic acid

Anhydroserine2-aminopropenoic acid

C3H5NO2 (87.032)

Dehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid). [HMDB] Dehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid).

Buthionine sulfoximine

2-amino-4-[butyl(imino)oxo-lambda6-sulfanyl]butanoic acid

C8H18N2O3S (222.1038)

Buthionine Sulfoximine is a synthetic amino acid. Buthionine sulfoximine irreversibly inhibits gamma-glutamylcysteine synthase, thereby depleting cells of glutathione, a metabolite that plays a critical role in protecting cells against oxidative stress, and resulting in free radical-induced apoptosis. Elevated glutathione levels are associated with tumor cell resistance to alkylating agents and platinum compounds. By depleting cells of glutathione, this agent may enhance the in vitro and in vivo cytotoxicities of various chemotherapeutic agents in drug-resistant tumors. Buthionine sulfoximine may also exhibit antiangiogenesis activity. (NCI04) D020011 - Protective Agents > D011837 - Radiation-Protective Agents D009676 - Noxae > D000963 - Antimetabolites D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Buthionine sulfoximine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=5072-26-4 (retrieved 2024-09-04) (CAS RN: 5072-26-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Selenite ion

O3Se-2 (127.9013)

D018977 - Micronutrients > D014131 - Trace Elements

Selenocystine

2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid

C6H12N2O4Se2 (335.9127)

Selenocystine, also known as 3,3-diselenodialanine, belongs to the class of organic compounds known as alpha-amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxyl group (alpha carbon). More specifically, selenocystine is a diselenide consisting of two selenoamino acids that are attached together at their selenium atoms. This particular selenoamino acid is selenocysteine, the selenium analogue to cysteine (selenium being the element directly beneath sulphur in the periodic table); likewise, selenocystine is the selenium analogue to cystine. Since each constituent amino acid has a stereocentre, there are three different stereoisomers of selenocystine: D-selenocystine, L-selenocystine, and meso-selenocystine, the first two of which are optically active. Like other amino acids, L-selenocystine is the most common form within organisms; however, the D- and meso- forms have also been found (PMID: 30920149). Selenocystine is a solid that is moderately soluble in water. Due to the reactivity of selenocysteine, it is rarely encountered; rather, cells store selenium in the less reactive oxidized form of selenocystine or in a methylated form, such as selenomethionine (DOI: 10.1007/978-3-319-92405-2_3). When cells are grown in the absence of selenium, translation of selenoproteins terminates at the UGA codon, resulting in a truncated, non-functional enzyme. Unlike other amino acids present in biological proteins, selenocysteine is not coded for directly in the genetic code. Rather, the tRNA-bound seryl residue is converted to a selenocysteine residue by the pyridoxal phosphate-containing enzyme selenocysteine synthase (PMID: 17194211). Kurt Franke et al. indicated that there was evidence that selenium was in a form similar to that of cysteine, predating Thressa Stadtman’s discovery of the 21st amino acid by four decades (PMID: 26949981; J. Biol. Chem. 111:643). Selenocysteine may be denoted by the short forms Sec, U, or SeCys (Cys is used for cysteine), whereas selenocystine may be denoted by SeCys2. However, the literature sometimes uses SeCys for selenocystine and may cause confusion. Selenocystine has been found in animals, plants, and bacteria. It is being researched as treatment for cancer and for its antioxidant properties (PMID: 24763048, 24030774). Selenium, in its various forms such as selenocystine, is essential for many species, including humans, yet it is also toxic to all organisms; hence, it has come to be referred to as the “essential poison” (PMID: 26949981; 6679541). Selenocystine is a substrate for glutathione peroxidase 1. [HMDB] D000890 - Anti-Infective Agents > D000998 - Antiviral Agents L-Selenocystine is a diselenide-bridged amino acid. L-Selenocystine is a redox-active selenium compound that has both anti- and pro-oxidant actions. L-Selenocystine induces an unfolded protein response, ER stress, and large cytoplasmic vacuolization in HeLa cells and has cytostatic effects in a range of cancer cell types[1].

15(S)-HPETE

15-Hydroperoxy-5,8,11,13-eicosatetraenoic acid, (S)-(e,Z,Z,Z)-isomer

C20H32O4 (336.23)

15(S)-hydroperoxyeicosatetraenoic acid (15(S)-HPETE) is the corresponding hydroperoxide of 15(S)-HETE and undergoes homolytic decomposition to the DNA-reactive bifunctional electrophile 4-oxo-2(E)-nonenal, a precursor of heptanone-etheno-2-deoxyguanosine. Reactive oxygen species convert the omega-6 polyunsaturated fatty acid arachidonic acid into (15-HPETE); vitamin C mediates 15(S)-HPETE decomposition. 15(S)-HPETE initiates apoptosis in vascular smooth muscle cells. 15(S)-HPETE is a lipoxygenase metabolite that affects the expression of cell adhesion molecules (CAMs) involved in the adhesion of leukocytes and/or the accumulation of leukocytes in the vascular endothelium, these being the initial events in endothelial cell injury. 15(S)-HPETE induces a loss of cardiomyocytes membrane integrity. 15-(S)HPETE is a hydroperoxide that enhances the activity of the enzymes lipoxygenase [EC 1.13.11.12] and Na+, K+-ATPase [EC 3.6.3.9] of brain microvessels. Lipoxygenase(s) and Na+-K+-ATPase of brain microvessels may play a significant role in the occurrence of ischemic brain edema. (PMID: 15964853, 15723435, 8655602, 8595608, 2662983). D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

Chromium

Cr (51.9405)

D018977 - Micronutrients > D014131 - Trace Elements

Arsenic

Arsenic elemental

As (74.9216)

Arsenic(As) is a ubiquitous metalloid found in several forms in food and the environment, such as the soil, air and water. Physiologically, it exists as an ion in the body. The predominant form is inorganic arsenic in drinking water, which is both highly toxic and carcinogenic and rapidly bioavailable. Arsenic is currently one of the most important environmental global contaminants and toxicants, particularly in the developing countries. For decades, very large populations have been and are currently still exposed to inorganic Arsenic through geogenically contaminated drinking water. An increased incidence of disease mediated by this toxicant is the consequence of long-term exposure. In humans chronic ingestion of inorganic arsenic (> 500 mg/L As) has been associated with cardiovascular, nervous, hepatic and renal diseases and diabetes mellitus as well as cancer of the skin, bladder, lung, liver and prostate. Contrary to the earlier view that methylated compounds are innocuous, the methylated metabolites are now recognized to be both toxic and carcinogenic, possibly due to genotoxicity, inhibition of antioxidative enzyme functions, or other mechanisms. Arsenic inhibits indirectly sulfhydryl containing enzymes and interferes with cellular metabolism. Effects involve such phenomena as cytotoxicity, genotoxicity and inhibition of enzymes with antioxidant function. These are all related to nutritional factors directly or indirectly. Nutritional studies both in experimental and epidemiological studies provide convincing evidence that nutritional intervention, including chemoprevention, offers a pragmatic approach to mitigate the health effects of arsenic exposure, particularly cancer, in the relatively resource-poor developing countries. Nutritional intervention, especially with micronutrients, many of which are antioxidants and share the same pathway with Arsenic , appears a host defence against the health effects of arsenic contamination in developing countries and should be embraced as it is pragmatic and inexpensive. (PMID: 17477765, 17179408). Arsenic(As) is a ubiquitous metalloid found in several forms in food and the environment, such as the soil, air and water. Physiologically, it exists as an ion in the body. The predominant form is inorganic arsenic in drinking water, which is both highly toxic and carcinogenic and rapidly bioavailable. Arsenic is currently one of the most important environmental global contaminants and toxicants, particularly in the developing countries. For decades, very large populations have been and are currently still exposed to inorganic Arsenic through geogenically contaminated drinking water. An increased incidence of disease mediated by this toxicant is the consequence of long-term exposure. In humans chronic ingestion of inorganic arsenic (> 500 mg/L As) has been associated with cardiovascular, nervous, hepatic and renal diseases and diabetes mellitus as well as cancer of the skin, bladder, lung, liver and prostate. Contrary to the earlier view that methylated compounds are innocuous, the methylated metabolites are now recognized to be both toxic and carcinogenic, possibly due to genotoxicity, inhibition of antioxidative enzyme functions, or other mechanisms. Arsenic inhibits indirectly sulfhydryl containing enzymes and interferes with cellular metabolism. Effects involve such phenomena as cytotoxicity, genotoxicity and inhibition of enzymes with antioxidant function. These are all related to nutritional factors directly or indirectly. Nutritional studies both in experimental and epidemiological studies provide convincing evidence that nutritional intervention, including chemoprevention, offers a pragmatic approach to mitigate the health effects of arsenic exposure, particularly cancer, in the relatively resource-poor developing countries. Nutritional intervention, especially with micronutrients, many of which are antioxidants and share the same pathway with Arsenic , appears a host defence against the health effects of arsenic contamination in developing countries and should be embraced as it is pragmatic and inexpensive. (PMID: 17477765, 17179408)

Streptozocin

3-methyl-3-nitroso-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

C8H15N3O7 (265.091)

Streptozocin is only found in individuals that have used or taken this drug.It is an antibiotic that is produced by Stretomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. [PubChem]Although its mechanism of action is not completely clear, streptozocin is known to inhibit DNA synthesis, interfere with biochemical reactions of NAD and NADH, and inhibit some enzymes involved in gluconeogenesis. Its activity appears to occur as a result of formation of methylcarbonium ions, which alkylate or bind with many intracellular molecular structures including nucleic acids. Its cytotoxic action is probably due to cross-linking of strands of DNA, resulting in inhibition of DNA synthesis. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas D000970 - Antineoplastic Agents

Probucol

2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol

C31H48O2S2 (516.3096)

Probucol is only found in individuals that have used or taken this drug. It is a drug used to lower LDL and HDL cholesterol yet has little effect on serum-triglyceride or VLDL cholesterol. (From Martindale, The Extra Pharmacopoeia, 30th ed, p993).Probucol lowers serum cholesterol by increasing the fractional rate of low-density lipoprotein (LDL) catabolism in the final metabolic pathway for cholesterol elimination from the body. Additionally, probucol may inhibit early stages of cholesterol biosynthesis and slightly inhibit dietary cholesterol absorption. Recent information suggests that probucol may inhibit the oxidation and tissue deposition of LDL cholesterol, thereby inhibiting atherogenesis. It appears to inhibits ABCA1-mediated cellular lipid efflux. D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent D020011 - Protective Agents > D000975 - Antioxidants D009676 - Noxae > D000963 - Antimetabolites

Carbon tetrachloride

Kohlenstofftetrachlorid

CCl4 (151.8754)

Grain fumigan

Sodium fluoride (NaF)

Procter and gamble brand OF sodium fluoride

FNa (41.9882)

A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AA - Caries prophylactic agents A - Alimentary tract and metabolism > A12 - Mineral supplements > A12C - Other mineral supplements > A12CD - Fluoride D020011 - Protective Agents > D002327 - Cariostatic Agents > D005459 - Fluorides Indirect food contaminant arising from its use in adhesives for aluminium foil D001697 - Biomedical and Dental Materials

Aurothioglucose

C6H11AuO5S (391.9993)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01C - Specific antirheumatic agents > M01CB - Gold preparations D018501 - Antirheumatic Agents

(-)-Aspidospermine

1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl]ethan-1-one

C22H30N2O2 (354.2307)

(-)-Aspidospermine is an alkaloid from Aspidosperma quebracho-blanco (quebracho

Hypolaetin

2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one

A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8.

(1S,3S)-(R)-Cyano(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid

C22H19Cl2NO3 (415.0742)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals Same as: D07763

Deltamethrin

(S)-Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C22H19Br2NO3 (502.9732)

Deltamethrin is a pyrethroid ester insecticide. Deltamethrin plays key role in controlling malaria vectors, and is used in the manufacture of long-lasting insecticidal mosquito nets. It is used as one of a battery of pyrethroid insecticides in control of malarial vectors, particularly Anopheles gambiae, and whilst being the most employed pyrethroid insecticide, can be used in conjunction with, or as an alternative to, permethrin, cypermethrin and other organophosphate-based insecticides, such as malathion and fenthion. Resistance to deltamethrin (and its counterparts) is now extremely widespread and threatens the success of worldwide vector control programmes. Deltamethrin products are among the most popular and widely used insecticides in the world[citation needed] and have become very popular with pest control operators and individuals in the United States. This material is a member of one of the safest classes of pesticides: synthetic pyrethroids. This pesticide is highly toxic to aquatic life, particularly fish, and therefore must be used with extreme caution around water. It is neurotoxic to humans and has been found in human breast milk. Since deltamethrin is a neurotoxin, it attacks the nervous system. Skin contact can lead to tingling or reddening of the skin local to the application. If taken in through the eyes or mouth, a common symptom is facial paraesthesia, which can feel like many different abnormal sensations, including burning, partial numbness, pins and needles, skin crawling, etc. There are no reports indicating that chronic intoxication from pyrethroid insecticides causes motor neuron damage or motor neuron disease. However, in 2011, a case report was published demonstrating pathologically proven motor neuron death in a Japanese woman after acute massive ingestion of pesticides containing pyrethroids and organochlorine. There are many uses for deltamethrin, ranging from agricultural uses to home pest control. Deltamethrin has been instrumental in preventing the spread of diseases carried by tick-infested prairie dogs, rodents and other burrowing animals[citation needed]. It is helpful in eliminating and preventing a wide variety of household pests, especially spiders, fleas, ticks, carpenter ants, carpenter bees, cockroaches and bedbugs. Deltamethrin is also one of the primary ingredients in ant chalk. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals Same as: D07785

5-Hydroxymethyl-2-furancarboxaldehyde

5-(hydroxymethyl)furan-2-carbaldehyde;5-(Hydroxymethyl)furfural

C6H6O3 (126.0317)

5-hydroxymethylfurfural is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol. Aes-103 has been used in trials studying the treatment and prevention of Hypoxia, Anemia, Sickle Cell, and Sickle Cell Disease. 5-Hydroxymethylfurfural is a natural product found in Prunus mume, Tussilago farfara, and other organisms with data available. 5-Hydroxymethyl-2-furancarboxaldehyde belongs to the family of Furans. These are compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms. 5-Hydroxymethyl-2-furancarboxaldehyde is found in garden onion. Obtainable from various carbohydrates. 5-Hydroxymethyl-2-furancarboxaldehyde is present in tomatoes, tobacco oil etc. 5-Hydroxymethyl-2-furancarboxaldehyde is a constituent of numerous plant species. 5-Hydroxymethyl-2-furancarboxaldehyde is used as an index of heat treatment and deterioration in food such as tomato paste, honey and fruit juices. Also an indicator of adulteration with acid-converted invert sugars. 5-Hydroxymethylfurfural is a biomarker for the consumption of beer 5-Hydroxymethyl-2-furancarboxaldehyde or simply HMF is obtainable from various carbohydrates. It is found in garden tomatoes, garden onion, and tobacco oil. Constituent of numerous plant spp.. Used as an index of heat treatment and deterioration in food such as tomato paste, honey and fruit juices. Also an indicator of adulteration with acid-converted invert sugars. 5-Hydroxymethylfurfural is a biomarker for the consumption of beer. 5-Hydroxymethylfurfural (2-Hydroxymethyl-5-furfural), derived from Cornus officinalis, inhibits yeast growth and fermentation as stressors. 5-Hydroxymethylfurfural (2-Hydroxymethyl-5-furfural), derived from Cornus officinalis, inhibits yeast growth and fermentation as stressors.

Dialdehyde

C21H24N2O4 (368.1736)

Foscan

3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaen-2-yl]phenol

C44H32N4O4 (680.2423)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XD - Sensitizers used in photodynamic/radiation therapy D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000970 - Antineoplastic Agents C1420 - Photosensitizing Agent D003879 - Dermatologic Agents Same as: D06066

Pyrrolnitrin

Pyrrolnitrin;3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole_HCD50

C10H6Cl2N2O2 (255.9806)

A member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AA - Antibiotics D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D01094

Mercury chloride

Mercury(II) chloride

HgCl2 (271.9083)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AK - Mercurial products D000890 - Anti-Infective Agents D004202 - Disinfectants Same as: D01905

7-Ethoxyresorufin

7-Ethoxy-3H-phenoxazin-3-one

C14H11NO3 (241.0739)

Chloroxylenol

2-Chloro-5-hydroxy-1,3-dimethylbenzene

C8H9ClO (156.0342)

Cadmium chloride

CdCl2 (183.8411)

1-Pyrroline

3,4-Dihydro-2H-pyrrole

C4H7N (69.0578)

Pyrrolines, also known under the name dihydropyrroles, are three different heterocyclic organic chemical compounds which differ in the position of the double bond. Pyrrolines are formally derived from the aromate pyrrole by hydrogenation. 1-Pyrroline is a cyclic imine while 2-pyrroline and 3-pyrroline are cyclic amines. Present in clam and squid. Flavouring agent for fish products and other foods. 3,4-Dihydro-2H-pyrrole is found in many foods, some of which are garden onion (variety), breadnut tree seed, chinese bayberry, and kiwi.

Myxothiazol

Myxothiazol A

C25H33N3O3S2 (487.1963)

A 2,4-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D004791 - Enzyme Inhibitors

ZINC lactate

DTXSID70908362

C6H12O6Zn (243.9925)

(R)-Lipoic acid

5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

A vitamin-like antioxidant that acts as a free-radical scavenger. Alpha-lipoic acid is also known as thioctic acid. It is a naturally occurring compound that is synthesized by both plants and animals. Lipoic acid contains two thiol groups which may be either oxidized or reduced. The reduced form is known as dihydrolipoic acid (DHLA). Lipoic acid (Delta E= -0.288) is therefore capable of thiol-disulfide exchange, giving it antioxidant activity. Lipoate is a critical cofactor for aerobic metabolism, participating in the transfer of acyl or methylamine groups via the 2-Oxoacid dehydrogenase (2-OADH) or alpha-ketoglutarate dehydrogenase complex. This enzyme catalyzes the conversion of alpha-ketoglutarate to succinyl CoA. This activity results in the catabolism of the branched chain amino acids (leucine, isoleucine and valine). Lipoic acid also participates in the glycine cleavage system(GCV). The glycine cleavage system is a multi-enzyme complex that catalyzes the oxidation of glycine to form 5,10 methylene tetrahydrofolate, an important cofactor in nucleic acid synthesis. Since Lipoic acid is an essential cofactor for many enzyme complexes, it is essential for aerobic life as we know it. This system is used by many organisms and plays a crucial role in the photosynthetic carbon cycle. Lipoic acid was first postulated to be an effective antioxidant when it was found it prevented vitamin C and vitamin E deficiency. It is able to scavenge reactive oxygen species and reduce other metabolites, such as glutathione or vitamins, maintaining a healthy cellular redox state. Lipoic acid has been shown in cell culture experiments to increase cellular uptake of glucose by recruiting the glucose transporter GLUT4 to the cell membrane, suggesting its use in diabetes. Studies of rat aging have suggested that the use of L-carnitine and lipoic acid results in improved memory performance and delayed structural mitochondrial decay. As a result, it may be helpful for people with Alzheimers disease or Parkinsons disease. -- Wikipedia [HMDB] Lipoic acid is a vitamin-like antioxidant that acts as a free-radical scavenger. Alpha-lipoic acid is also known as thioctic acid. It is a naturally occurring compound that is synthesized by both plants and animals. Lipoic acid contains two thiol groups which may be either oxidized or reduced. The reduced form is known as dihydrolipoic acid (DHLA). Lipoic acid (Delta E= -0.288) is therefore capable of thiol-disulfide exchange, giving it antioxidant activity. Lipoate is a critical cofactor for aerobic metabolism, participating in the transfer of acyl or methylamine groups via the 2-Oxoacid dehydrogenase (2-OADH) or alpha-ketoglutarate dehydrogenase complex. This enzyme catalyzes the conversion of alpha-ketoglutarate to succinyl CoA. This activity results in the catabolism of the branched chain amino acids (leucine, isoleucine and valine). Lipoic acid also participates in the glycine cleavage system(GCV). The glycine cleavage system is a multi-enzyme complex that catalyzes the oxidation of glycine to form 5,10 methylene tetrahydrofolate, an important cofactor in nucleic acid synthesis. Since Lipoic acid is an essential cofactor for many enzyme complexes, it is essential for aerobic life as we know it. This system is used by many organisms and plays a crucial role in the photosynthetic carbon cycle. Lipoic acid was first postulated to be an effective antioxidant when it was found it prevented vitamin C and vitamin E deficiency. It is able to scavenge reactive oxygen species and reduce other metabolites, such as glutathione or vitamins, maintaining a healthy cellular redox state. Lipoic acid has been shown in cell culture experiments to increase cellular uptake of glucose by recruiting the glucose transporter GLUT4 to the cell membrane, suggesting its use in diabetes. Studies of rat aging have suggested that the use of L-carnitine and lipoic acid results in improved memory performance and delayed structural mitochondrial decay. As a result, it may be helpful for people with Alzheimers disease or Parkinsons disease. D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid.

DL-Glutamine

C5H10N2O3 (146.0691)

DL-Glutamine is used for biochemical research and drug synthesis.

1-Pyrroline-5-carboxylic acid

3,4-dihydro-2H-pyrrole-2-carboxylic acid

C5H7NO2 (113.0477)

A 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. The stereoisomer (S)-1-pyrroline-5-carboxylate (also referred to as L-P5C) is an intermediate metabolite in the biosynthesis and degradation of proline and arginine.[4][5][6] In prokaryotic proline biosynthesis, GSA is synthesized from γ-glutamyl phosphate by the enzyme γ-glutamyl phosphate reductase. In most eukaryotes, GSA is synthesised from the amino acid glutamate by the bifunctional enzyme 1-pyrroline-5-carboxylate synthase (P5CS). The human P5CS is encoded by the ALDH18A1 gene.[7][8] The enzyme pyrroline-5-carboxylate reductase converts P5C into proline. In proline degradation, the enzyme proline dehydrogenase produces P5C from proline, and the enzyme 1-pyrroline-5-carboxylate dehydrogenase converts GSA to glutamate. In many prokaryotes, proline dehydrogenase and P5C dehydrogenase form a bifunctional enzyme that prevents the release of P5C during proline degradation. 1-Pyrroline-5-carboxylic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2906-39-0 (retrieved 2024-07-09) (CAS RN: 2906-39-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Lipoic_acid

(R)-(+)-1,2-Dithiolane-3-pentanoic acid; R-(+)-Thioctic acid; R-(+)-alpha-Lipoic acid

Lipoic acid is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite and a geroprotector. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a lipoate. lipoate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Thioctic acid is a natural product found in Arabidopsis thaliana, Trypanosoma brucei, and other organisms with data available. Alpha-Lipoic Acid is a naturally occurring micronutrient, synthesized in small amounts by plants and animals (including humans), with antioxidant and potential chemopreventive activities. Alpha-lipoic acid acts as a free radical scavenger and assists in repairing oxidative damage and regenerates endogenous antioxidants, including vitamins C and E and glutathione. This agent also promotes glutathione synthesis. In addition, alpha-lipoic acid exerts metal chelating capacities and functions as a cofactor in various mitochondrial enzyme complexes involved in the decarboxylation of alpha-keto acids. An octanoic acid bridged with two sulfurs so that it is sometimes also called a pentanoic acid in some naming schemes. It is biosynthesized by cleavage of LINOLEIC ACID and is a coenzyme of oxoglutarate dehydrogenase (KETOGLUTARATE DEHYDROGENASE COMPLEX). It is used in DIETARY SUPPLEMENTS. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].

dictamine

4-27-00-02030 (Beilstein Handbook Reference)

C12H9NO2 (199.0633)

Dictamnine is an oxacycle, an organonitrogen heterocyclic compound, an organic heterotricyclic compound and an alkaloid antibiotic. Dictamnine is a natural product found in Haplophyllum bucharicum, Haplophyllum cappadocicum, and other organisms with data available. A furoquinoline alkaloid, dictamnine, is very common within the family Rutaceae. It is the main alkaloid in the roots of Dictamnus albus and responsible for the mutagenicity of the drug derived from crude extracts. Dictamnine was also reported to be a phototoxic and photomutagenic compound. It participates in the severe skin phototoxicity of the plant. Dictamnine (Dictamine) exhibits cytotoxicity to human cervical and colon cancer cells and also has antibacterial and antifungal activities. Dictamnine (Dictamine) exhibits cytotoxicity to human cervical and colon cancer cells and also has antibacterial and antifungal activities.

Curcumin

(1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,4,6-trien-3-one

C21H20O6 (368.126)

Curcumin appears as orange-yellow needles. (NTP, 1992) Curcumin is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredoxin reductase) inhibitor, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and a geroprotector. It is a polyphenol, a beta-diketone, an enone, a diarylheptanoid and an aromatic ether. It is functionally related to a ferulic acid. Curcumin, also known as diferuloylmethane, is an active component in the golden spice turmeric (Curcuma longa) and in [Curcuma xanthorrhiza oil]. It is a highly pleiotropic molecule that exhibits antibacterial, anti-inflammatory, hypoglycemic, antioxidant, wound-healing, and antimicrobial activities. Due to these properties, curcumin has been investigated for the treatment and supportive care of clinical conditions including proteinuria, breast cancer, multiple myeloma, depression, and Non Small Cell Lung Cancer (NSCLC). Despite proven efficacy against numerous experimental models, poor bioavailability due to poor absorption, rapid metabolism, and rapid systemic elimination have been shown to limit the therapeutic efficacy of curcumin. Curcumin is under investigation for the treatment and supportive care of various clinical conditions including mucositis, rectal cancer, prostate cancer, chronic schizophrenia, and Mild Cognitive Impairment (MCI). curcumin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Curcumin is a natural product found in Strychnos angustiflora, Curcuma amada, and other organisms with data available. Curcumin is a phytopolylphenol pigment isolated from the plant Curcuma longa, commonly known as turmeric, with a variety of pharmacologic properties. Curcumin blocks the formation of reactive-oxygen species, possesses anti-inflammatory properties as a result of inhibition of cyclooxygenases (COX) and other enzymes involved in inflammation; and disrupts cell signal transduction by various mechanisms including inhibition of protein kinase C. These effects may play a role in the agents observed antineoplastic properties, which include inhibition of tumor cell proliferation and suppression of chemically induced carcinogenesis and tumor growth in animal models of cancer. (NCI04) A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes. See also: ... View More ... Curcumin is a natural component of the rhizome of turmeric (Curcuma longa) and one of the most powerful chemopreventive and anticancer agents. Its biological effects range from antioxidant, anti-inflammatory to inhibition of angiogenesis and is also shown to possess specific antitumoral activity. The molecular mechanism of its varied cellular effects has been studied in some details and it has been shown to have multiple targets and interacting macromolecules within the cell. Curcumin has been shown to possess anti-angiogenic properties and the angioinhibitory effects of curcumin manifest due to down regulation of proangiogenic genes such as VEGF and angiopoitin and a decrease in migration and invasion of endothelial cells. One of the important factors implicated in chemoresistance and induced chemosensitivity is NFkB and curcumin has been shown to down regulate NFkB and inhibit IKB kinase thereby suppressing proliferation and inducing apoptosis. Cell lines that are resistant to certain apoptotic inducers and radiation become susceptible to apoptosis when treated in conjunction with curcumin. Besides this it can also act as a chemopreventive agent in cancers of colon, stomach and skin by suppressing colonic aberrant crypt foci formation and DNA adduct formation. This review focuses on the various aspects of curcumin as a potential drug for cancer treatment and its implications in a variety of biological and cellular processes vis-à-vis its mechanism of action (PMID: 16712454). Turmeric (Zingiberaceae family) rhizomes, has been widely used for centuries in indigenous medicine for the treatment of a variety of inflammatory conditions and other diseases. Its medicinal properties have been attributed mainly to the curcuminoids and the main component present in the rhizome is curcumin. Curcumin has been shown to possess wide range of pharmacological activities including anti-inflammatory, anti-cancer, anti-oxidant, wound healing and anti-microbial effects. Recently, curcumin treatment has been shown to correct defects associated with cystic fibrosis in homozygous DeltaF508 cystic fibrosis transmembrane conductance regulator (CFTR) knock out mice. In vivo and in vitro studies have demonstrated curcumins ability to inhibit carcinogenesis at three stages: tumor promotion, angiogenesis and tumor growth. Curcumin suppresses mitogen-induced proliferation of blood mononuclear cells, inhibits neutrophil activation and mixed lymphocyte reaction and also inhibits both serum-induced and platelet derived growth factor (PDGF)-dependent mitogenesis of smooth muscle cells. It has also been reported to be a partial inhibitor of protein kinase. The other salient feature of turmeric/curcumin is that despite being consumed daily for centuries in Asian countries, it has not been shown to cause any toxicity (PMID: 16413584). Isolated from Curcuma zedoaria (zedoary) and other Curcuma subspecies flavouring ingredient. Natural colouring matter used extensively in Indian curries etc. Nutriceutical with anticancer and antiinflammatory props. Curcumin is found in many foods, some of which are asian pear, leek, chayote, and coconut. A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors D004396 - Coloring Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Curcumin (Diferuloylmethane), a natural phenolic compound, is a p300/CREB-binding protein-specific inhibitor of acetyltransferase, represses the acetylation of histone/nonhistone proteins and histone acetyltransferase-dependent chromatin transcription. Curcumin shows inhibitory effects on NF-κB and MAPKs, and has diverse pharmacologic effects including anti-inflammatory, antioxidant, antiproliferative and antiangiogenic activities. Curcumin induces stabilization of Nrf2 protein through Keap1 cysteine modification. Curcumin (Diferuloylmethane), a natural phenolic compound, is a p300/CREB-binding protein-specific inhibitor of acetyltransferase, represses the acetylation of histone/nonhistone proteins and histone acetyltransferase-dependent chromatin transcription. Curcumin shows inhibitory effects on NF-κB and MAPKs, and has diverse pharmacologic effects including anti-inflammatory, antioxidant, antiproliferative and antiangiogenic activities. Curcumin induces stabilization of Nrf2 protein through Keap1 cysteine modification.

Apocynin

InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H

C9H10O3 (166.063)

Apocynin is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone. Acetovanillone has been used in trials studying the treatment of Bronchial Asthma and Chronic Obstructive Pulmonary Disease. Acetovanillone is a natural product found in Iris tectorum, Apocynum cannabinum, and other organisms with data available. Acetovanillone is a metabolite found in or produced by Saccharomyces cerevisiae. An aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5].

Chrysene

Chrysene, certified reference material, TraceCERT(R)

C18H12 (228.0939)

Chrysene appears as a crystalline solid. Denser than water and insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Toxic by ingestion. Used to make other chemicals. Chrysene is an ortho-fused polycyclic arene found commonly in the coal tar. It has a role as a plant metabolite. Chrysene is a natural product found in Camellia sinensis with data available. Chrysene is an aromatic hydrocarbon in coal tar, allied to naphthalene and anthracene. It is a white crystalline substance, C18H12, of strong blue fluorescence, but generally colored yellow by impurities. Chrysene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning of organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. (L10) An ortho-fused polycyclic arene found commonly in the coal tar. Chrysene is a high molecular weight (HMW), polycyclic aromatic hydrocarbon (PAH) known for its recalcitrance and carcinogenic properties[1]. Chrysene is a high molecular weight (HMW), polycyclic aromatic hydrocarbon (PAH) known for its recalcitrance and carcinogenic properties[1].

Atrazine

6-Chloro-N-ethyl-n-(1-methylethyl)-1,3,5-triazine-2,4-diamine

C8H14ClN5 (215.0938)

Atrazine is an organic compound consisting of an s-triazine-ring is a widely used herbicide. Its use is controversial due to widespread contamination in drinking water and its associations with birth defects and menstrual problems when consumed by humans at concentrations below government standards. Although it has been banned in the European Union,[2] it is still one of the most widely used herbicides in the world (Wikipedia). Atrazine is a suspected teratogen, causing demasculinization in male northern leopard frog even at low concentrations, and an estrogen disruptor. A 2010 study found that atrazine rendered 75 percent of male frogs sterile and turned one in 10 into females. A 2002 study found that exposure to atrazine caused male tadpoles to turn into hermaphrodites - frogs with both male and female sexual characteristics. But another study, requested by EPA and funded by Syngenta, was unable to reproduce these results. Atrazine was banned in the European Union (EU) in 2004 because of its persistent groundwater contamination. In the United States, however, atrazine is one of the most widely used herbicides, with 76 million pounds of it applied each year, in spite of the restriction that used to be imposed. Its endocrine disruptor effects, possible carcinogenic effect, and epidemiological connection to low sperm levels in men has led several researchers to call for banning it in the US.Rates of biodegradation are affected by atrazines low solubility, thus surfactants may increase the degradation rate. Though the two alkyl moieties readily support growth of certain microorganisms, the atrazine ring is a poor energy source due to the oxidized state of ring carbon. In fact, the most common pathway for atrazine degradation involves the intermediate, cyanuric acid, in which carbon is fully oxidized, thus the ring is primarily a nitrogen source for aerobic microorganisms. Atrazine may be catabolized as a carbon and nitrogen source in reducing environments, and some aerobic atrazine degraders have been shown to use the compound for growth under anoxia in the presence of nitrate as an electron acceptor, a process referred to as a denitrification. When atrazine is used as a nitrogen source for bacterial growth, degradation may be regulated by the presence of alternative sources of nitrogen. In pure cultures of atrazine-degrading bacteria, as well as active soil communitites, atrazine ring nitrogen, but not carbon are assimilated into microbial biomass. Low concentrations of glucose can decrease the bioavailability, whereas higher concentrations promote the catabolism of atrazine. Tyrone Hayes, Department of Integrative Biology, University of California, notes that all of the studies that failed to conclude that atrazine caused hermaphroditism were plagued by poor experimental controls and were funded by Syngenta, one of the companies that produce the chemical. The U.S. Environmental Protection Agency (EPA) and its independent Scientific Advisory Panel (SAP) examined all available studies on this topic including Hayes work and concluded that there are currently insufficient data to determine if atrazine affects amphibian development. Hayes, formerly part of the SAP panel, resigned in 2000 to continue studies independently. The EPA and its SAP made recommendations concerning proper study design needed for further investigation into this issue. As required by the EPA, Syngenta conducted two experiments under Good Laboratory Practices (GLP) and inspection by the EPA and German regulatory authorities. The paper concluded These studies demonstrate that long-term exposure of larval X. laevis to atrazine at concentrations ranging from 0.01 to 100 microg/l does not affect growth, larval development, or sexual differentiation. Another independent study in 2008 determined that the failure of recent studies to find that atrazine feminizes X. laevis calls into question the herbicides role in that decline. A report written in Environmental Scien... D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Aflatoxin G

11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),4,10,13(18)-pentaene-17,19-dione

C17H12O7 (328.0583)

Aflatoxin G is a mycotoxin produced by Aspergillus flavus and Aspergillus parasiticu D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins

L-Cysteinesulfinic acid

2-amino-3-sulfinopropanoic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Acetylcysteine

Bristol myers squibb brand OF acetylcysteine sodium salt

C5H9NO3S (163.0303)

N-Acetyl-L-cysteine (NAC) or N-Acetylcysteine is the N-acetyl derivative of the amino acid L-cysteine and is a precursor in the formation of the antioxidant glutathione in the body. N-Acetylcysteine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyl-L-cysteine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyl-L-cysteine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-cysteine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\% of all human proteins and 68\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT‚Äôs (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. . N-acetylated amino acids, such as N-acetylcysteine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free cysteine can also occur. The enzyme known as cysteine-S-conjugate N-acetyltransferase (EC 2.3.1.80) catalyzes the transfer of the acetyl group of acetyl CoA to the amino group of cysteine. This enzyme is an important participant in glutathione metabolism and the production of glutathione. The thiol (sulfhydryl) group in N-Acetylcysteine confers antioxidant effects and is able to reduce free radicals. N-Acetylcysteine is a pharmacological agent used in the management of paracetamol (acetaminophen) overdoses. When acetaminophen is taken in large quantities, a minor metabolite called N-acetyl-p-benzoquinone imine (NAPQI) accumulates within the body. NAPQI is normally conjugated by glutathione, but when taken in excess, the bodys glutathione reserves are not sufficient to deactivate the toxic NAPQI. In the treatment of acetaminophen overdose, N-acetylcysteine acts to maintain or replenish depleted glutathione reserves in the liver and enhance non-toxic metabolism of acetaminophen. These actions serve to protect liver cells from NAPQI toxicity. For this particular indication, N-acetylcysteine is available under the trade names Mucomyst (Bristol-Myers Squibb) and Parvolex (GSK). N-Acetylcysteine is also used as a mucolytic agent to reduce the viscosity of mucous secretions. It has also been shown to have antiviral effects in patients with HIV due to inhibition of viral stimulation by reactive oxygen intermediates. Acetylcysteine has been studied for a number of psychiatric disorders. There is tentative evidence for N-acetylcysteine being useful in the treatment of Alzheimers disease, autism, bipolar disorder, drug-induced neuropathy, major depressive disorder, obsessive-compulsive disord... R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CB - Mucolytics V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78273 - Agent Affecting Respiratory System > C74536 - Mucolytic Agent D019141 - Respiratory System Agents > D005100 - Expectorants D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers Effective inhibitor of enzymic browning in foods [DFC] D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant S - Sensory organs > S01 - Ophthalmologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Acetylcysteine (N-Acetylcysteine) is a mucolytic agent which reduces the thickness of the mucus. Acetylcysteine is a ROS inhibitor[1]. Acetylcysteine is a cysteine precursor, prevents hemin-induced ferroptosis by neutralizing toxic lipids generated by arachidonate-dependent activity of 5-lipoxygenases[5]. Acetylcysteine induces cell apoptosis[2][3]. Acetylcysteine also has anti-influenza virus activities[7]. Acetylcysteine (N-Acetylcysteine) is a mucolytic agent which reduces the thickness of the mucus. Acetylcysteine is a ROS inhibitor[1]. Acetylcysteine is a cysteine precursor, prevents hemin-induced ferroptosis by neutralizing toxic lipids generated by arachidonate-dependent activity of 5-lipoxygenases[5]. Acetylcysteine induces cell apoptosis[2][3]. Acetylcysteine also has anti-influenza virus activities[7].

(3R,3'R,6'R,9-cis)-beta,epsilon-Carotene-3,3'-diol

(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

C40H56O2 (568.428)

(3R,3R,6R,9-cis)-beta,epsilon-Carotene-3,3-diol is a carotenoid found in human fluids such as serum and breast milk (PMID: 9164160). Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048, 15003396). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids (3R,3R,6R,9-cis)-Carotene-3,3-diol is a carotenoid found in human fluids. Lutein (Xanthophyll) is a carotenoid with reported anti-inflammatory properties. A large body of evidence shows that lutein has several beneficial effects, especially on eye health[1]. Lutein exerts its biological activities, including anti-inflammation, anti-oxidase and anti-apoptosis, through effects on reactive oxygen species (ROS)[2][3]. Lutein is able to arrive in the brain and shows antidepressant-like and neuroprotective effects. Lutein is orally active[4]. Lutein (Xanthophyll) is a carotenoid with reported anti-inflammatory properties. A large body of evidence shows that lutein has several beneficial effects, especially on eye health[1]. Lutein exerts its biological activities, including anti-inflammation, anti-oxidase and anti-apoptosis, through effects on reactive oxygen species (ROS)[2][3]. Lutein is able to arrive in the brain and shows antidepressant-like and neuroprotective effects. Lutein is orally active[4].

5-cis-Lycopene

(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

5-cis-Lycopene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 15003396). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D020011 - Protective Agents > D011837 - Radiation-Protective Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents

MG(O-18:0/0:0/0:0)

(2S)-3-(octadecyloxy)propane-1,2-diol

MG(O-18:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(O-18:0/0:0/0:0) is made up of one octadecyl(R1). 1-Octadecyl-sn-glycerol is an intermediate in ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. [HMDB] C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.

cis-Caffeic acid

(2Z)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid

Caffeic acid, also known as caffeate, belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Caffeic acid exists in all living species, ranging from bacteria to humans. It is the precursor to ferulic acid, coniferyl alcohol, and sinapyl alcohol, all of which are significant building blocks in lignin. Outside of the human body, caffeic acid has been detected, but not quantified in fats and oils and nuts. Caffeic acid is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Caffeic acid has a variety of potential pharmacological effects in in vitro studies and in animal models, and the inhibitory effect of caffeic acid on cancer cell proliferation by an oxidative mechanism in the human HT-1080 fibrosarcoma cell line has recently been established. It occurs at high levels in black chokeberry (141 mg per 100 g) and in fairly high level in lingonberry (6 mg per 100 g). D020011 - Protective Agents > D000975 - Antioxidants Found in olive oil, peanuts and other plant sources Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO).

3-Nitrobenzanthrone

14-nitrotetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

C17H9NO3 (275.0582)

Microcystin-LR

15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

C49H74N10O12 (994.5487)

Ensorb

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C59H90O4 (862.6839)

beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)

{[(5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonic acid

bilirubin

C33H36N4O6 (584.2635)

D020011 - Protective Agents > D000975 - Antioxidants COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Creatinine

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

uric acid

D020011 - Protective Agents > D000975 - Antioxidants Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

Proline

L-(-)-Proline

C5H9NO2 (115.0633)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.

Paracetamol

4-Acetamidophenol

C8H9NO2 (151.0633)

urea

B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05B - I.v. solutions > B05BC - Solutions producing osmotic diuresis D - Dermatologicals > D02 - Emollients and protectives > D02A - Emollients and protectives > D02AE - Carbamide products C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49187 - Osmotic Diuretic Urea is a powerful protein denaturant via both direct and indirect mechanisms[1]. A potent emollient and keratolytic agent[2]. Used as a diuretic agent. Blood urea nitrogen (BUN) has been utilized to evaluate renal function[3]. Widely used in fertilizers as a source of nitrogen and is an important raw material for the chemical industry. Urea is a powerful protein denaturant via both direct and indirect mechanisms[1]. A potent emollient and keratolytic agent[2]. Used as a diuretic agent. Blood urea nitrogen (BUN) has been utilized to evaluate renal function[3]. Widely used in fertilizers as a source of nitrogen and is an important raw material for the chemical industry.

Resveratrol

3,4,5-Trihydroxystilbene

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors C1892 - Chemopreventive Agent > C54630 - Phase II Enzymes Inducer D020011 - Protective Agents > D000975 - Antioxidants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3241 C26170 - Protective Agent > C275 - Antioxidant D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7].

Glucoraphanin

(((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic acid

A thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. Acquisition and generation of the data is financially supported by the Max-Planck-Society Glucoraphanin is under investigation in clinical trial NCT01879878 (Pilot Study Evaluating Broccoli Sprouts in Advanced Pancreatic Cancer [POUDER Trial]). Glucoraphanin is a natural product found in Arabidopsis thaliana, Brassica, and Raphanus sativus with data available. Glucoraphanin, a natural glucosinolate found in cruciferous vegetable, is a stable precursor of the Nrf2 inducer sulforaphane, which possesses antioxidant, anti-inflammatory, and anti-carcinogenic effects. Glucoraphanin, a natural glucosinolate found in cruciferous vegetable, is a stable precursor of the Nrf2 inducer sulforaphane, which possesses antioxidant, anti-inflammatory, and anti-carcinogenic effects.

Myricitrin

5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

C21H20O12 (464.0955)

Myricitrin is a glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has a role as an anti-allergic agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a pentahydroxyflavone, a glycosyloxyflavone, an alpha-L-rhamnoside and a monosaccharide derivative. It is functionally related to a myricetin. It is a conjugate acid of a myricitrin(1-). Myricitrin is a natural product found in Syzygium levinei, Limonium aureum, and other organisms with data available. A glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. Myricitrin is a major antioxidant flavonoid[1]. Myricitrin is a major antioxidant flavonoid[1].

Batyl

InChI=1/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

Batilol is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent. Batyl alcohol is a natural product found in Lobophytum, Sarcophyton crassocaule, and other organisms with data available. C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.

Punicic acid

cis-9, trans-11, cis-13-octadecatrienoic acid

Betaine

2-(trimethylazaniumyl)acetate

C5H11NO2 (117.079)

Betaine or trimethylglycine is a methylated derivative of glycine. It functions as a methyl donor in that it carries and donates methyl functional groups to facilitate necessary chemical processes. The donation of methyl groups is important to proper liver function, cellular replication, and detoxification reactions. Betaine also plays a role in the manufacture of carnitine and serves to protect the kidneys from damage. Betaine has also been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th Ed, p1341). Betaine is found in many foods, some of which are potato puffs, poppy, hazelnut, and garden cress. Betaine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=107-43-7 (retrieved 2024-06-28) (CAS RN: 107-43-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Astaxanthin

beta,beta-Carotene-4,4-dione, 3,3-dihydroxy-, (3S,3S)-

C40H52O4 (596.3865)

Window width for selecting the precursor ion was 3 Da.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant C2140 - Adjuvant

Nobiletin

4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy- (9CI)

C21H22O8 (402.1315)

D020011 - Protective Agents > D000975 - Antioxidants Nobiletin is a poly-methoxylated flavone from the citrus peel that improves memory loss. Nobiletin is a retinoid acid receptor-related orphan receptors (RORs) agonist. Nobiletin can reduce reactive oxygen species (ROS) levels in differentiated C2C12 myotubes and has anti-inflammation and anti-cancer properties, including anti-angiogenesis, anti-proliferation, anti-metastasis and induced apoptosis[1][2][3][4]. Nobiletin is a poly-methoxylated flavone from the citrus peel that improves memory loss. Nobiletin is a retinoid acid receptor-related orphan receptors (RORs) agonist. Nobiletin can reduce reactive oxygen species (ROS) levels in differentiated C2C12 myotubes and has anti-inflammation and anti-cancer properties, including anti-angiogenesis, anti-proliferation, anti-metastasis and induced apoptosis[1][2][3][4].

Quercitrin

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone

C21H20O11 (448.1006)

Quercitrin (Quercetin 3-rhamnoside) is a bioflavonoid compound with potential anti-inflammation, antioxidative and neuroprotective effect. Quercitrin induces apoptosis of colon cancer cells. Quercitrin can be used for the research of cardiovascular and neurological disease research[1][2]. Quercitrin (Quercetin 3-rhamnoside) is a bioflavonoid compound with potential anti-inflammation, antioxidative and neuroprotective effect. Quercitrin induces apoptosis of colon cancer cells. Quercitrin can be used for the research of cardiovascular and neurological disease research[1][2]. Quercitrin (Quercetin 3-rhamnoside) is a bioflavonoid compound with potential anti-inflammation, antioxidative and neuroprotective effect. Quercitrin induces apoptosis of colon cancer cells. Quercitrin can be used for the research of cardiovascular and neurological disease research[1][2].

Quercetin

2- (3,4-Dihydroxyphenyl) -3,5,7-trihydroxy-4H-1-benzopyran-4-one

Annotation level-1 COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials relative retention time with respect to 9-anthracene Carboxylic Acid is 0.898 D020011 - Protective Agents > D000975 - Antioxidants Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.902 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 1981; CONFIDENCE confident structure IPB_RECORD: 3301; CONFIDENCE confident structure IPB_RECORD: 3283; CONFIDENCE confident structure Quercetin, a natural flavonoid, is a stimulator of recombinant SIRT1 and also a PI3K inhibitor with IC50 of 2.4 μM, 3.0 μM and 5.4 μM for PI3K γ, PI3K δ and PI3K β, respectively[1]. Quercetin, a natural flavonoid, is a stimulator of recombinant SIRT1 and also a PI3K inhibitor with IC50 of 2.4 μM, 3.0 μM and 5.4 μM for PI3K γ, PI3K δ and PI3K β, respectively[1].

Thioctic acid

(+)-Thioctic acid

CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3996; ORIGINAL_PRECURSOR_SCAN_NO 3992 A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4005; ORIGINAL_PRECURSOR_SCAN_NO 4002 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3980; ORIGINAL_PRECURSOR_SCAN_NO 3976 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3993; ORIGINAL_PRECURSOR_SCAN_NO 3989 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4012; ORIGINAL_PRECURSOR_SCAN_NO 4010 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3990; ORIGINAL_PRECURSOR_SCAN_NO 3988 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.890 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.888 α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].

Catechin

(+)-Catechin Hydrate

C15H14O6 (290.079)

Annotation level-1 Catechin ((+)-Catechin) inhibits cyclooxygenase-1 (COX-1) with an IC50 of 1.4 μM. Catechin ((+)-Catechin) inhibits cyclooxygenase-1 (COX-1) with an IC50 of 1.4 μM.

H2O

oxidane

H2O (18.0106)

An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. Water. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=7732-18-5 (retrieved 2024-10-17) (CAS RN: 7732-18-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Chlorogenic Acid

Malonyl-caffeoylquinic acid

C16H18O9 (354.0951)

IPB_RECORD: 1901; CONFIDENCE confident structure Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb. It is an orally active antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension compound[1][2][3]. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension.

Ochratoxin A

NCGC00162403-05_C20H18ClNO6_L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-

C20H18ClNO6 (403.0823)

A phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D009676 - Noxae > D011042 - Poisons > D009793 - Ochratoxins D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D000077264 - Calcium-Regulating Hormones and Agents D009676 - Noxae > D002273 - Carcinogens D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 5966 CONFIDENCE Reference Standard (Level 1)

Amygdalin

(R)-2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile

C20H27NO11 (457.1584)

D000970 - Antineoplastic Agents (R)-amygdalin is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is functionally related to a (R)-mandelonitrile. D-Amygdalin is a natural product found in Prunus spinosa, Gerbera jamesonii, and other organisms with data available. Amygdalin is a cyanogenic glucoside isolated from almonds and seeds of other plants of the family Rosaceae. Amygdalin is converted by plant emulsin (a combination of a glucosidase and a nitrilase) or hydrochloric acid into benzaldehyde, D-glucose, and hydrocyanic acid. (NCI04) A cyanogenic glycoside found in the seeds of Rosaceae. C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C29724 - Cyanoglycoside Agent An amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. C1907 - Drug, Natural Product Origin: Plant; Formula(Parent): C20H27NO11; Bottle Name:Amygdalin; PRIME Parent Name:Amygdalin; PRIME in-house No.:V0293, Glycosides, Nitriles Annotation level-1 Neoamygdalin is a natural product found in Prunus virginiana, Prunus serotina, and other organisms with data available. Amygdalin is a cyanogenic glucoside isolated from almonds and seeds of other plants of the family Rosaceae. Amygdalin is converted by plant emulsin (a combination of a glucosidase and a nitrilase) or hydrochloric acid into benzaldehyde, D-glucose, and hydrocyanic acid. (NCI04) A cyanogenic glycoside found in the seeds of Rosaceae. Amygdalin is a plant glucoside isolated from the stones of rosaceous fruits, such as apricots, peaches, almond, cherries, and plums. Amygdalin is a plant glucoside isolated from the stones of rosaceous fruits, such as apricots, peaches, almond, cherries, and plums. Neoamygdalin is a compound identified in the different processed bitter almonds. Neoamygdalin has the potential for the research of cough and asthma[1].

N-Nitrosodiethylamine

InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H

C4H10N2O (102.0793)

N-nitrosodiethylamine is a clear slightly yellow liquid. Boiling point 175-177 °C. Can reasonably be anticipated to be a carcinogen. Used as a gasoline and lubricant additive and as an antioxidant and stabilizer in plastics. N-nitrosodiethylamine is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent. N-Nitrosodiethylamine is a synthetic light-sensitive, volatile, clear yellow oil that is soluble in water, lipids, and other organic solvents. It is used as gasoline and lubricant additive, antioxidant, and stabilizer for industry materials. When heated to decomposition, N-nitrosodiethylamine emits toxic fumes of nitrogen oxides. N-Nitrosodiethylamine affects DNA integrity, probably by alkylation, and is used in experimental research to induce liver tumorigenesis. It is considered to be reasonably anticipated to be a human carcinogen. (NCI05) A nitrosamine derivative with alkylating, carcinogenic, and mutagenic properties. D009676 - Noxae > D000477 - Alkylating Agents N-Nitrosodiethylamine (Diethylnitrosamine) is a potent hepatocarcinogenic dialkylnitrosoamine. N-Nitrosodiethylamine is mainly present in tobacco smoke, water, cheddar cheese, cured, fried meals and many alcoholic beverages. N-Nitrosodiethylamine is responsible for the changes in the nuclear enzymes associated with DNA repair/replication. N-Nitrosodiethylamine results in various tumors in all animal species. The main target organs are the nasal cavity, trachea, lung, esophagus and liver.

Bisphenol_F

InChI=1/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H

C13H12O2 (200.0837)

Bisphenol F is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol. 4,4-Methylenediphenol is a natural product found in Galeola faberi, Xanthium strumarium, and other organisms with data available. 4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1]. 4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1].

Tocopherol

2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, radical ion(1+), (2R-(2R*(4R*,8R*)))-

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol is a tocopherol. Tocopherol exists in four different forms designated as α, β, δ, and γ. They present strong antioxidant activities, and it is determined as the major form of vitamin E. Tocopherol, as a group, is composed of soluble phenolic compounds that consist of a chromanol ring and a 16-carbon phytyl chain. The classification of the tocopherol molecules is designated depending on the number and position of the methyl substituent in the chromanol ring. The different types of tocopherol can be presented trimethylated, dimethylated or methylated in the positions 5-, 7- and 8-. When the carbons at position 5- and 7- are not methylated, they can function as electrophilic centers that can trap reactive oxygen and nitrogen species. Tocopherols can be found in the diet as part of vegetable oil such as corn, soybean, sesame, and cottonseed. It is currently under the list of substances generally recognized as safe (GRAS) in the FDA for the use of human consumption. DL-alpha-Tocopherol is a natural product found in Sida acuta, Tainia latifolia, and other organisms with data available. dl-alpha-Tocopherol is a synthetic form of vitamin E, a fat-soluble vitamin with potent antioxidant properties. Considered essential for the stabilization of biological membranes (especially those with high amounts of polyunsaturated fatty acids), d-alpha-Tocopherol is a potent peroxyl radical scavenger and inhibits noncompetitively cyclooxygenase activity in many tissues, resulting in a decrease in prostaglandin production. Vitamin E also inhibits angiogenesis and tumor dormancy through suppressing vascular endothelial growth factor (VEGF) gene transcription. (NCI04) DL-alpha-Tocopherol is a synthetic vitamin E, with antioxidation effect. DL-alpha-Tocopherol protects human skin fibroblasts against the cytotoxic effect of UVB[1]. DL-alpha-Tocopherol is a synthetic vitamin E, with antioxidation effect. DL-alpha-Tocopherol protects human skin fibroblasts against the cytotoxic effect of UVB[1]. rel-α-Vitamin E (rel-D-α-Tocopherol) is a vitamin with antioxidant properties and also a mixture[1]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2].

propylthiouracil

6-Propyl-2-thiouracil

C7H10N2OS (170.0514)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2809 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2808; ORIGINAL_PRECURSOR_SCAN_NO 2807 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2807; ORIGINAL_PRECURSOR_SCAN_NO 2805 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2876; ORIGINAL_PRECURSOR_SCAN_NO 2874 INTERNAL_ID 324; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2808 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2808 CONFIDENCE standard compound; INTERNAL_ID 2385 CONFIDENCE standard compound; INTERNAL_ID 1224 CONFIDENCE standard compound; INTERNAL_ID 1166 Propylthiouracil (6-n-Propylthiouracil), a thioamide antithyroid agent, is an orally active thyroperoxidase and type-1 deiodinase (DIO1) inhibitor. Propylthiouracil can be used for the Graves disease and hyperthyroidism research[1].

Melamine

C3H6N6 (126.0654)

CONFIDENCE standard compound; INTERNAL_ID 3870 CONFIDENCE Reference Standard (Level 1) Melamine is a metabolite?of?cyromazine. Melamine is a intermediate for the synthesis of melamine resin and plastic materials[1].

Resveratrol

trans-resveratrol

Resveratrol, also known as 3,4,5-trihydroxystilbene or trans-resveratrol, is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Thus, resveratrol is considered to be an aromatic polyketide lipid molecule. Resveratrol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Resveratrol is a bitter tasting compound and can be found in a number of food items such as broccoli, yellow wax bean, bilberry, and turnip, which makes resveratrol a potential biomarker for the consumption of these food products. Resveratrol can be found primarily in urine, as well as throughout most human tissues. Resveratrol exists in all eukaryotes, ranging from yeast to humans. Resveratrol (3,5,4′-trihydroxy-trans-stilbene) is a stilbenoid, a type of natural phenol, and a phytoalexin produced by several plants in response to injury or, when the plant is under attack by pathogens such as bacteria or fungi. Sources of resveratrol in food include the skin of grapes, blueberries, raspberries, mulberries . Resveratrol suppresses NF-kappaB (NF-kappaB) activation in HSV infected cells. Reports have indicated that HSV activates NF-kappaB during productive infection and this may be an essential aspect of its replication scheme [PMID: 9705914] (DrugBank). relative retention time with respect to 9-anthracene Carboxylic Acid is 0.738 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.740 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.730 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.733 Acquisition and generation of the data is financially supported by the Max-Planck-Society COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors C1892 - Chemopreventive Agent > C54630 - Phase II Enzymes Inducer D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS IPB_RECORD: 2101; CONFIDENCE confident structure IPB_RECORD: 2901; CONFIDENCE confident structure Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7].

Caffeate

(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

D020011 - Protective Agents > D000975 - Antioxidants KEIO_ID C107 Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO).

Caffeic Acid

3,4-dihydroxy cinnamic acid

A hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. 3,4-dihydroxycinnamic acid, also known as caffeic acid or trans-caffeate, is a member of the class of compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 3,4-dihydroxycinnamic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3,4-dihydroxycinnamic acid can be found in fats and oils and nuts, which makes 3,4-dihydroxycinnamic acid a potential biomarker for the consumption of these food products. 3,4-dihydroxycinnamic acid exists in all eukaryotes, ranging from yeast to humans. Caffeic acid is an organic compound that is classified as a hydroxycinnamic acid. This yellow solid consists of both phenolic and acrylic functional groups. It is found in all plants because it is a key intermediate in the biosynthesis of lignin, one of the principal components of plant biomass and its residues . Caffeic acid is a polyphenol present in normal human urine positively correlated to coffee consumption and influenced by the dietary intake of diverse types of food. (PMID:16870009) [HMDB]. Caffeic acid is found in many foods, some of which are cardoon, coriander, common persimmon, and irish moss. D020011 - Protective Agents > D000975 - Antioxidants Annotation level-2 CONFIDENCE standard compound; INTERNAL_ID 167 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.412 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.403 Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO).

Acetaminophen

Acetaminophen / paracetamol

C8H9NO2 (151.0633)

N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BE - Anilides C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D058633 - Antipyretics Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2697; ORIGINAL_PRECURSOR_SCAN_NO 2695 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2693; ORIGINAL_PRECURSOR_SCAN_NO 2690 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2673; ORIGINAL_PRECURSOR_SCAN_NO 2671 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2686; ORIGINAL_PRECURSOR_SCAN_NO 2684 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2692; ORIGINAL_PRECURSOR_SCAN_NO 2689 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4204; ORIGINAL_PRECURSOR_SCAN_NO 4203 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4211; ORIGINAL_PRECURSOR_SCAN_NO 4209 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4223; ORIGINAL_PRECURSOR_SCAN_NO 4221 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4232; ORIGINAL_PRECURSOR_SCAN_NO 4231 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4241; ORIGINAL_PRECURSOR_SCAN_NO 4238 CONFIDENCE standard compound; INTERNAL_ID 820; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4234; ORIGINAL_PRECURSOR_SCAN_NO 4232 CONFIDENCE standard compound; INTERNAL_ID 2767 MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; RZVAJINKPMORJF-UHFFFAOYSA-N_STSL_0199_Acetaminophen_0125fmol_180831_S2_L02M02_53; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. CONFIDENCE standard compound; INTERNAL_ID 8667 CONFIDENCE standard compound; INTERNAL_ID 8050 CONFIDENCE standard compound; INTERNAL_ID 4091 INTERNAL_ID 4091; CONFIDENCE standard compound

Nodakenin

(R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one

C20H24O9 (408.142)

Nodakenin is a furanocoumarin. Nodakenin is a natural product found in Hansenia forbesii, Rhodiola rosea, and other organisms with data available. Marmesin galactoside is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Marmesin galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Marmesin galactoside can be found in herbs and spices, which makes marmesin galactoside a potential biomarker for the consumption of this food product. Nodakenin is a major coumarin glucoside in the root of Angelica decusiva. Nodakenin inhibits acetylcholinesterase (AChE) activity with an IC50 of 84.7 μM[1][2]. Nodakenin is a major coumarin glucoside in the root of Angelica decusiva. Nodakenin inhibits acetylcholinesterase (AChE) activity with an IC50 of 84.7 μM[1][2].

Myricetin

4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)- (9CI)

C15H10O8 (318.0376)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.783 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.784 Myricetin is a common plant-derived flavonoid with a wide range of activities including strong anti-oxidant, anticancer, antidiabetic and anti-inflammatory activities. Myricetin is a common plant-derived flavonoid with a wide range of activities including strong anti-oxidant, anticancer, antidiabetic and anti-inflammatory activities.

Hesperetin

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- (9CI)

C16H14O6 (302.079)

Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.958 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.957 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.955 (Rac)-Hesperetin is the racemate of Hesperetin. Hesperetin is a natural flavanone, and acts as a potent and broad-spectrum inhibitor against human UGT activity. Hesperetin induces apoptosis via p38 MAPK activation. (Rac)-Hesperetin is the racemate of Hesperetin. Hesperetin is a natural flavanone, and acts as a potent and broad-spectrum inhibitor against human UGT activity. Hesperetin induces apoptosis via p38 MAPK activation. Hesperetin is a natural flavanone, and acts as a potent and broad-spectrum inhibitor against human UGT activity. Hesperetin regulates apoptosis. Hesperetin is a natural flavanone, and acts as a potent and broad-spectrum inhibitor against human UGT activity. Hesperetin regulates apoptosis.

Esculetin

InChI=1\C9H6O4\c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11\h1-4,10-11

C9H6O4 (178.0266)

D020011 - Protective Agents > D000975 - Antioxidants relative retention time with respect to 9-anthracene Carboxylic Acid is 0.434 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.428 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.430 Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1]. Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1]. Esculetin is an active ingredient extracted mainly from the bark of Fraxinus rhynchophylla. Esculetin inhibits platelet-derived growth factor (PDGF)-induced airway smooth muscle cells (ASMCs) phenotype switching through inhibition of PI3K/Akt pathway. Esculetin has antioxidant, antiinflammatory, and antitumor activities[1].

Methionine sulfoxide

alpha-amino-gamma-(Methylsulfinyl)-butyric acid

C5H11NO3S (165.046)

MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; QEFRNWWLZKMPFJ-UHFFFAOYSA-N_STSL_0131_Methionine sulfoxide_2000fmol_180425_S2_LC02_MS02_81; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.050 L-Methionine sulfoxide (H-Met(O)-OH), a metabolite of Methionine, induces M1/classical macrophage polarization, and modulates oxidative stress and purinergic signaling parameters[1]. Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species and can be regarded as a biomarker of oxidative stress in vivo. Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species and can be regarded as a biomarker of oxidative stress in vivo.

edaravone

Edaravone (MCI-186)

C10H10N2O (174.0793)

Ellagic Acid

C14H6O8 (302.0063)

Origin: Plant, Ellagic acids, Benzopyranoids, Pyrans Ellagic acid is a natural antioxidant, and acts as a potent and ATP-competitive CK2 inhibitor, with an IC50 of 40 nM and a Ki of 20 nM. Ellagic acid is a natural antioxidant, and acts as a potent and ATP-competitive CK2 inhibitor, with an IC50 of 40 nM and a Ki of 20 nM.

Aflatoxin B1

Aflatoxin B1 (putative_Observed from A. flavus)

C17H12O6 (312.0634)

An aflatoxin having a tetrahydrocyclopenta[c]furo[3,2:4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins CONFIDENCE standard compound; INTERNAL_ID 5962 CONFIDENCE Reference Standard (Level 1) Aflatoxin B1 (AFB1) is a Class 1A carcinogen, which is a secondary metabolite of Aspergillus flavus and A. parasiticus. Aflatoxin B1 (AFB1) mainly induces the transversion of G-->T in the third position of codon 249 of the p53 tumor suppressor gene, resulting in mutation[1][2].

β-Carotene

1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate

The novel carbohydrate-derived b-carboline, 1-pentahydroxypentyl-1,2,3,4-tetrahydro-b-carboline-3-carboxylic acid, was identified in fruit- and vegetable-derived products such as juices, jams, and tomato sauces. This compound occurred as two diastereoisomers, a cis isomer (the major compound) and a trans isomer, ranging from undetectable amounts to 6.5 ug/g. Grape, tomato, pineapple, and tropical juices exhibited the highest amount of this alkaloid (up to 3.8 mg/L), whereas apple, banana, and peach juices showed very low or nondetectable levels. This tetrahydro-b-carboline was also found in jams (up to 0.45 ug/g), and a relative high amount was present in tomato concentrate (6.5 ug/g) and sauce (up to 1.8 ug/g). This b-carboline occurred in fruit-derived products as a glycoconjugate from a chemical condensation of d-glucose and l-tryptophan that is highly favored at low pH values and high temperature. Production, processing treatments, and storage of fruit juices and jams can then release this b-carboline. Fruit-derived products and other foods containing this compound might be an exogenous dietary source of this glucose-derived tetrahydro-b-carboline.(PMID: 12137498) [HMDB] Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE is 20 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan. D - Dermatologicals > D02 - Emollients and protectives > D02B - Protectives against uv-radiation > D02BB - Protectives against uv-radiation for systemic use A - Alimentary tract and metabolism > A11 - Vitamins > A11C - Vitamin a and d, incl. combinations of the two > A11CA - Vitamin a, plain D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D018977 - Micronutrients > D014815 - Vitamins > D000072664 - Provitamins Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE is 10 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

DEHP

bis(2-ethylhexyl) benzene-1,2-dicarboxylate

C24H38O4 (390.277)

D010968 - Plasticizers Di(2-ethylhexyl) phthlate (DEHP) is a manufactured chemical that is commonly added to plastics to make them flexible. DEHP is a colorless liquid with almost no odor. DEHP is present in plastic products such as wall coverings, tablecloths, floor tiles, furniture upholstery, shower curtains, garden hoses, swimming pool liners, rainwear, baby pants, dolls, some toys, shoes, automobile upholstery and tops, packaging film and sheets, sheathing for wire and cable, medical tubing, and blood storage bags.

2-Aminoethanesulfinic acid

C2H7NO2S (109.0197)

An aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. Hypotaurine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=300-84-5 (retrieved 2024-07-15) (CAS RN: 300-84-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Hypotaurine (2-aminoethanesulfinic acid), an intermediate in taurine biosynthesis from cysteine in astrocytes, is an endogenous inhibitory amino acid of the glycine receptor. Antioxidant[1].

Creatinine

Creatinine,anhydrous

A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; DDRJAANPRJIHGJ-UHFFFAOYSA-N_STSL_0026_Creatinine_2000fmol_180410_S2_LC02_MS02_34; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

Selenomethionine

L-SelenoMethionine

C5H11NO2Se (196.9955)

A selenoamino acid that is the selenium analogue of methionine. C26170 - Protective Agent > C275 - Antioxidant Selenomethionine, also known as (2s)-2-amino-4-(methylseleno)butanoate or 2-amino-4-(methylselenyl)butyric acid, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Selenomethionine is soluble (in water) and a moderately acidic compound (based on its pKa). Selenomethionine can be found in a number of food items such as shiitake, canada blueberry, sesbania flower, and spearmint, which makes selenomethionine a potential biomarker for the consumption of these food products. Selenomethionine can be found primarily in blood and urine, as well as throughout most human tissues. Selenomethionine exists in all eukaryotes, ranging from yeast to humans. In humans, selenomethionine is involved in the selenoamino acid metabolism. Moreover, selenomethionine is found to be associated with prostate cancer. Selenomethionine is a naturally occurring amino acid. The L-selenomethionine enantiomer is the main form of selenium found in Brazil nuts, cereal grains, soybeans, and grassland legumes, while Se-methylselenocysteine, or its γ-glutamyl derivative, is the major form of selenium found in Astragalus, Allium, and Brassica species. In vivo, selenomethionine is randomly incorporated instead of methionine. Selenomethionine is readily oxidized . L-SelenoMethionine, an L-isomer of Selenomethionine, is a major natural food-form of selenium. L-SelenoMethionin is a cancer chemopreventive agent that can reduce cancer incidence by dietary supplementation and induce apoptosis of cancer cells. L-SelenoMethionine also can increase expression of glutathione peroxidase[1][2][3]. Selenomethionine is a naturally occurring amino acid containing selenium and is a common natural food source.

Urate

InChI=1\C5H4N4O3\c10-3-1-2(7-4(11)6-1)8-5(12)9-3\h(H4,6,7,8,9,10,11,12

Taurine

C2H7NO3S (125.0147)

Taurine, a sulphur-containing amino acid and an organic osmolyte involved in cell volume regulation, provides a substrate for the formation of bile salts, and plays a role in the modulation of intracellular free calcium concentration. Taurine has the ability to activate autophagy in adipocytes[1][2][3]. Taurine, a sulphur-containing amino acid and an organic osmolyte involved in cell volume regulation, provides a substrate for the formation of bile salts, and plays a role in the modulation of intracellular free calcium concentration. Taurine has the ability to activate autophagy in adipocytes[1][2][3].

Reduced glutathione

N5-((R)-1-((Carboxymethyl)amino)-3-mercapto-1-oxopropan-2-yl)-L-glutamine

C10H17N3O6S (307.0838)

A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. L-Glutathione reduced (GSH; γ-L-Glutamyl-L-cysteinyl-glycine) is an endogenous antioxidant and is capable of scavenging oxygen-derived free radicals.

2,3-Dihydroxybenzoic acid

A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion. Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion.

Zearalenone

C18H22O5 (318.1467)

A macrolide comprising a fourteen-membered lactone fused to 1,3-dihydroxybenzene; a potent estrogenic metabolite produced by some Giberella species. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE standard compound; INTERNAL_ID 5970 Origin: Microbe; Formula(Parent): C18H22O5; Bottle Name:zearalenone; PRIME Parent Name:Zearalenone; PRIME in-house No.:V0033 CONFIDENCE Reference Standard (Level 1) Zearalenone is a mycotoxin produced mainly by fungi belonging to the genus Fusarium in foods and feeds. Possess oestrogenic activity in pigs, cattle and sheep, with low acute toxicity. Causes precocious development of mammae and other estrogenic effects in young gilts[1][2]. Zearalenone is a mycotoxin produced mainly by fungi belonging to the genus Fusarium in foods and feeds. Possess oestrogenic activity in pigs, cattle and sheep, with low acute toxicity. Causes precocious development of mammae and other estrogenic effects in young gilts[1][2].

Behenic acid

Docosanoic acid

A straight-chain, C22, long-chain saturated fatty acid. Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans. Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans.

Lutein

(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol

C40H56O2 (568.428)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Window width for selecting the precursor ion was 3 Da.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan. Lutein (Xanthophyll) is a carotenoid with reported anti-inflammatory properties. A large body of evidence shows that lutein has several beneficial effects, especially on eye health[1]. Lutein exerts its biological activities, including anti-inflammation, anti-oxidase and anti-apoptosis, through effects on reactive oxygen species (ROS)[2][3]. Lutein is able to arrive in the brain and shows antidepressant-like and neuroprotective effects. Lutein is orally active[4]. Lutein (Xanthophyll) is a carotenoid with reported anti-inflammatory properties. A large body of evidence shows that lutein has several beneficial effects, especially on eye health[1]. Lutein exerts its biological activities, including anti-inflammation, anti-oxidase and anti-apoptosis, through effects on reactive oxygen species (ROS)[2][3]. Lutein is able to arrive in the brain and shows antidepressant-like and neuroprotective effects. Lutein is orally active[4].

H-Met(O)-OH

L-Methionine sulfoxide

C5H11NO3S (165.046)

L-Methionine sulfoxide (H-Met(O)-OH), a metabolite of Methionine, induces M1/classical macrophage polarization, and modulates oxidative stress and purinergic signaling parameters[1].

Acetylcysteine

N-Acetyl-L-cysteine

C5H9NO3S (163.0303)

R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CB - Mucolytics V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78273 - Agent Affecting Respiratory System > C74536 - Mucolytic Agent D019141 - Respiratory System Agents > D005100 - Expectorants D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant S - Sensory organs > S01 - Ophthalmologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Acetylcysteine (N-Acetylcysteine) is a mucolytic agent which reduces the thickness of the mucus. Acetylcysteine is a ROS inhibitor[1]. Acetylcysteine is a cysteine precursor, prevents hemin-induced ferroptosis by neutralizing toxic lipids generated by arachidonate-dependent activity of 5-lipoxygenases[5]. Acetylcysteine induces cell apoptosis[2][3]. Acetylcysteine also has anti-influenza virus activities[7]. Acetylcysteine (N-Acetylcysteine) is a mucolytic agent which reduces the thickness of the mucus. Acetylcysteine is a ROS inhibitor[1]. Acetylcysteine is a cysteine precursor, prevents hemin-induced ferroptosis by neutralizing toxic lipids generated by arachidonate-dependent activity of 5-lipoxygenases[5]. Acetylcysteine induces cell apoptosis[2][3]. Acetylcysteine also has anti-influenza virus activities[7].

4β,15-Diacetoxy-8α-(3-methylbutyryloxy)-12,13-epoxytrichothec-9-en-3α-ol

(3alpha,4beta,8alpha,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

C24H34O9 (466.2203)

D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins T-2 Toxin (T-2 Mycotoxin) is a toxic trichothecene mycotoxin produced by various Fusarium species in feedstuffs and cereal grains, LD50 values of T-2 Toxin in mice and rats are 5.2 and 1.5 mg/kg BWa,respectively [1]. T-2 Toxin (T-2 Mycotoxin) can be transformed into a variety of metabolite, the typical metabolites of T-2 toxin in animals are HT-2 toxin and T-2-triol, which are hydrolysates[1]. T-2 Toxin (T-2 Mycotoxin) is an inhibitor of protein synthesis resulting from binding peptidyltransferase, which is an integral part of the 60s ribosomal subunit. T-2 Toxin (T-2 Mycotoxin) inhibits the synthesis of DNA and RNA, interferes with the metabolism of membrane phospholipids, and increases the level of liver lipid peroxides[1]. T-2 Toxin (T-2 Mycotoxin) induces apoptosis in the immune system, gastrointestinal tissues, and fetal tissues[2]. T 2 Toxin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=21259-20-1 (retrieved 2024-09-06) (CAS RN: 21259-20-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

uric acid

D020011 - Protective Agents > D000975 - Antioxidants MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; LEHOTFFKMJEONL_STSL_0178_Uric acid_0500fmol_180430_S2_LC02_MS02_188; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2]. Uric acid, scavenger of oxygen radical, is a very important antioxidant that help maintains the stability of blood pressure and antioxidant stress. Uric acid can remove reactive oxygen species (ROS) such as singlet oxygen and peroxynitrite, inhibiting lipid peroxidation[1][2].

urea

B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05B - I.v. solutions > B05BC - Solutions producing osmotic diuresis A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). D - Dermatologicals > D02 - Emollients and protectives > D02A - Emollients and protectives > D02AE - Carbamide products C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49187 - Osmotic Diuretic Urea is a powerful protein denaturant via both direct and indirect mechanisms[1]. A potent emollient and keratolytic agent[2]. Used as a diuretic agent. Blood urea nitrogen (BUN) has been utilized to evaluate renal function[3]. Widely used in fertilizers as a source of nitrogen and is an important raw material for the chemical industry. Urea is a powerful protein denaturant via both direct and indirect mechanisms[1]. A potent emollient and keratolytic agent[2]. Used as a diuretic agent. Blood urea nitrogen (BUN) has been utilized to evaluate renal function[3]. Widely used in fertilizers as a source of nitrogen and is an important raw material for the chemical industry.

Gamma-glutamylcysteine

C8H14N2O5S (250.0623)

MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; RITKHVBHSGLULN_STSL_0116_5-Glutamylcysteine_8000fmol_180506_S2_LC02_MS02_219; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Gamma-glutamylcysteine (γ-Glutamylcysteine), a dipeptide containing cysteine and glutamic acid, is a precursor to glutathione (GSH). Gamma-glutamylcysteine is a cofactor for glutathione peroxidase (GPx) to increase GSH levels[1].

Dehydroascorbic acid

L-Dehydroascorbic acid

C6H6O6 (174.0164)

D018977 - Micronutrients > D014815 - Vitamins Dehydroascorbic acid, a blood-brain barrier transportable form of vitamin C, mediates potent cerebroprotection in experimental stroke. Dehydroascorbic acid, a blood-brain barrier transportable form of vitamin C, mediates potent cerebroprotection in experimental stroke.

Lipoic Acid

1,2-dithiolane-3R-pentanoic acid

A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid.

VITAMIN E

DL-alpha-Tocopherol

Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE was 40 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan. COVID info from COVID-19 Disease Map, clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014815 - Vitamins Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE was 15 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan. Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE was 20 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan. DL-alpha-Tocopherol is a synthetic vitamin E, with antioxidation effect. DL-alpha-Tocopherol protects human skin fibroblasts against the cytotoxic effect of UVB[1]. DL-alpha-Tocopherol is a synthetic vitamin E, with antioxidation effect. DL-alpha-Tocopherol protects human skin fibroblasts against the cytotoxic effect of UVB[1]. rel-α-Vitamin E (rel-D-α-Tocopherol) is a vitamin with antioxidant properties and also a mixture[1]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2].

Arachidic acid

Arachidonic acid (Icosanoic acid), a long-chain fatty acid, is present in all mammalian cells, typically esterified to membrane phospholipids, and is one of the most abundant polyunsaturated fatty acids present in human tissue[1][2]. Arachidonic acid (Icosanoic acid), a long-chain fatty acid, is present in all mammalian cells, typically esterified to membrane phospholipids, and is one of the most abundant polyunsaturated fatty acids present in human tissue[1][2].

2-Aminoethanethiol

C2H7NS (77.0299)

A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives An amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent S - Sensory organs > S01 - Ophthalmologicals D065104 - Cystine Depleting Agents

Selenocystine

(R,R)-3,3-diselenobis-(2-aminopropionic acid)

C6H12N2O4Se2 (335.9127)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents

Acrylamide Crystals

C3H5NO (71.0371)

nefazodone

C25H32ClN5O2 (469.2244)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D049990 - Membrane Transport Modulators Nefazodone is an orally active phenylpiperazine antidepressant. Nefazodone can potently and selectively block postsynaptic 5-HT2A receptors, and moderately inhibit 5-HT and noradrenaline reuptake. Nefazodone can also relieve the adverse effects of stress on the the immune system of mice. Nefazodone has a high affinity for CYP3A4 isoenzyme, which indicates that it has certain risk of agent-agent interaction[1][2][3].

Crocin

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl] ester

C44H64O24 (976.3787)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Crocin (Crocin I) is a nutraceutical and the main constituent isolated from the stigmas of Crocus sativus with immense pharmacological properties as anti-inflammatory, anticancer, antidepressant and anticonvulsant[1]. Crocin (Crocin I) is a nutraceutical and the main constituent isolated from the stigmas of Crocus sativus with immense pharmacological properties as anti-inflammatory, anticancer, antidepressant and anticonvulsant[1].

Eugenol

C10H12O2 (164.0837)

C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D000890 - Anti-Infective Agents D012997 - Solvents Eugenol is an essential oil found in cloves with antibacterial, anthelmintic and antioxidant activity. Eugenol is shown to inhibit lipid peroxidation. Eugenol is an essential oil found in cloves with antibacterial, anthelmintic and antioxidant activity. Eugenol is shown to inhibit lipid peroxidation.

bilirubin

Haematoidin

C33H36N4O6 (584.2635)

D020011 - Protective Agents > D000975 - Antioxidants COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Origin: Plant; Formula(Parent): C33H36N4O6; Bottle Name:Bilirubin from Porcine / Bilirubin ,Mixed isomers; PRIME Parent Name:Bilirubin; PRIME in-house No.:?0043 V0105, (?0043: Bilirubin, ?V0105: Bilirubin)

FA 18:3

(-)-lamenallenic acid;(-)-octadeca-5,6-trans-16-trienoic acid

CONFIDENCE standard compound; INTERNAL_ID 143 COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1].

Riboprine

Isopentenyladenine riboside

C15H21N5O4 (335.1593)

C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins Same as: D05726 CONFIDENCE standard compound; INTERNAL_ID 306 N6-Isopentenyladenosine (Riboprine), an RNA modification found in cytokinins, which regulate plant growth/differentiation, and a subset of tRNAs, where it improves the efficiency and accuracy of translation. N6-Isopentenyladenosine, an end product of the mevalonate pathway, is an autophagy inhibitor with an interesting anti-melanoma activity[1][2][3].

Azamethiphos

C9H10ClN2O5PS (323.9737)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents

Imidacloprid

(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine

C9H10ClN5O2 (255.0523)

D010575 - Pesticides > D007306 - Insecticides > D000073943 - Neonicotinoids D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents D016573 - Agrochemicals

Thiamethoxam

Pesticide5_Thiamethoxam_C8H10ClN5O3S_4H-1,3,5-Oxadiazin-4-imine, 3-[(2-chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro-, (4E)-

C8H10ClN5O3S (291.0193)

D010575 - Pesticides > D007306 - Insecticides > D000073943 - Neonicotinoids D016573 - Agrochemicals

CARTEOLOL

C16H24N2O3 (292.1787)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

Lycopene

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

Lycopene, also known as all-trans-lycopene or e160d, is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, lycopene is considered to be an isoprenoid lipid molecule. Lycopene can be found in a number of food items such as american butterfish, babassu palm, scup, and condensed milk, which makes lycopene a potential biomarker for the consumption of these food products. Lycopene can be found primarily in blood and breast milk, as well as throughout most human tissues. Moreover, lycopene is found to be associated with endometrial cancer. In plants, algae, and other photosynthetic organisms, lycopene is an intermediate in the biosynthesis of many carotenoids, including beta-carotene, which is responsible for yellow, orange, or red pigmentation, photosynthesis, and photoprotection. Like all carotenoids, lycopene is a tetraterpene. It is insoluble in water. Eleven conjugated double bonds give lycopene its deep red color. Owing to the strong color, lycopene is a useful as a food coloring (registered as E160d) and is approved for use in the USA, Australia and New Zealand (registered as 160d) and the European Union . D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D020011 - Protective Agents > D011837 - Radiation-Protective Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents Window width to select the precursor ion was 3 Da.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

Aflatoxin

AFLATOXIN G1

C17H12O7 (328.0583)

D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins CONFIDENCE standard compound; INTERNAL_ID 5964

Macrofusine

fumonisin b1

C34H59NO15 (721.3885)

D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D037341 - Fumonisins D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D013723 - Teratogens D004791 - Enzyme Inhibitors CONFIDENCE standard compound; INTERNAL_ID 5968

chloroxylenol

4-chloro-3,5-dimethylphenol

C8H9ClO (156.0342)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D004202 - Disinfectants Same as: D03473 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4542; ORIGINAL_PRECURSOR_SCAN_NO 4540 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4530; ORIGINAL_PRECURSOR_SCAN_NO 4528 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4525; ORIGINAL_PRECURSOR_SCAN_NO 4524 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4540; ORIGINAL_PRECURSOR_SCAN_NO 4537 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4552; ORIGINAL_PRECURSOR_SCAN_NO 4548

TRIADIMEFON

Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-

C14H16ClN3O2 (293.0931)

D016573 - Agrochemicals D010575 - Pesticides

Rhodinal

3,7-Dimethyl-6-octen-1-al

C10H18O (154.1358)

Citronellal is a monoterpenea from the essential oils in various aromatic species of plants, with depressant, and antinociceptive properties. Citronellal attenuates mechanical nociception, mediated in part by the NO-cGMP-ATP-sensitive K? channel pathway[1][2]. Citronellal is a monoterpenea from the essential oils in various aromatic species of plants, with depressant, and antinociceptive properties. Citronellal attenuates mechanical nociception, mediated in part by the NO-cGMP-ATP-sensitive K? channel pathway[1][2].

C20:0

n-Eicosanoic acid

C22:0

Docosanoic acid

Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans. Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans.

Terpinolen

1-methyl-4-(propan-2-ylidene)cyclohexene p-mentha-1,4(8)-diene

FLUORANTHENE

C16H10 (202.0782)

D004791 - Enzyme Inhibitors

Mercury chloride

Mercuric Chloride

Cl2Hg (271.9083)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AK - Mercurial products D000890 - Anti-Infective Agents D004202 - Disinfectants

Cypermethrin

theta-cypermethrin

C22H19Cl2NO3 (415.0742)

triclosan

C12H7Cl3O2 (287.9512)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives D000963 - Antimetabolites > D000960 - Hypolipidemic Agents > D054872 - Fatty Acid Synthesis Inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites D000890 - Anti-Infective Agents C254 - Anti-Infective Agent

Bisphenol A

4,4-Isopropylidenediphenol C12-15 alcohol phosphite

C15H16O2 (228.115)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D004785 - Environmental Pollutants > D000393 - Air Pollutants D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants Bisphenol A is a phenolic, organic synthetic compound widely used in the production of polycarbonate plastics and epoxy resins. Bisphenol A is a reproductive, developmental, and systemic toxicant, often classified as an endocrine-disrupting compound (EDC). Bisphenol A is associated with many diseases, including cardiovascular diseases, respiratory diseases, diabetes, kidney diseases, obesity, and reproductivedisorders[1][2][3].

Amitrole

3-amino-1,2,4-triazole

C2H4N4 (84.0436)

D004791 - Enzyme Inhibitors

apocynin

InChI=1\C9H10O3\c1-6(10)7-3-4-8(11)9(5-7)12-2\h3-5,11H,1-2H

C9H10O3 (166.063)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5]. Apocynin is a selective NADPH-oxidase inhibitor with an IC50 of 10 μM[1][2]. Apocynin improves acute lung inflammation in Carrageenan (HY-125474)-induced pleurisy mice model[3]. Apocynin can also be used for cancer research[4]. Apocynin reverses the aging process in mesenchymal stem cells to promote osteogenesis and increases bone mass[5].

coenzyme Q10

Ubidecarenone

C59H90O4 (862.6839)

A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C - Cardiovascular system > C01 - Cardiac therapy C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Same as: D01065 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Isolated from beef heart. Ubiquinone 10 is found in animal foods.

Batilol

3-octadecoxypropane-1,2-diol

Monoacyl glycerol is a member of the class of compounds known as 2-monoacylglycerols. 2-monoacylglycerols are monoacylglycerols containing a glycerol acylated at the 2-position. Monoacyl glycerol is soluble (in water) and a very weakly acidic compound (based on its pKa). Monoacyl glycerol can be found in fig, which makes monoacyl glycerol a potential biomarker for the consumption of this food product. Monoglycerides (also: acylglycerols or monoacylglycerols) are a class of glycerides which are composed of a molecule of glycerol linked to a fatty acid via an ester bond. As glycerol contains both primary and secondary alcohol groups two different types of monoglycerides may be formed; 1-monoacylglycerols where the fatty acid is attached to a primary alcohol, or a 2-monoacylglycerols where the fatty acid is attached to the secondary alcohol . C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.

TEMOPORFIN

C44H32N4O4 (680.2423)

WLN: QV19

InChI=1\C20H40O2\c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22\h2-19H2,1H3,(H,21,22

Quertin

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Quercetin, a natural flavonoid, is a stimulator of recombinant SIRT1 and also a PI3K inhibitor with IC50 of 2.4 μM, 3.0 μM and 5.4 μM for PI3K γ, PI3K δ and PI3K β, respectively[1]. Quercetin, a natural flavonoid, is a stimulator of recombinant SIRT1 and also a PI3K inhibitor with IC50 of 2.4 μM, 3.0 μM and 5.4 μM for PI3K γ, PI3K δ and PI3K β, respectively[1].

99-50-3

InChI=1\C7H6O4\c8-5-2-1-4(7(10)11)3-6(5)9\h1-3,8-9H,(H,10,11

D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents Protocatechuic acid is a phenolic compound which exhibits neuroprotective effect. Protocatechuic acid is a phenolic compound which exhibits neuroprotective effect.

Vanillate

4-Hydroxy-3-methoxybenzoic acid

C8H8O4 (168.0423)

Vanillic acid is a flavoring agent found in edible plants and fruits, also found in Angelica sinensis. Vanillic acid inhibits NF-κB activation. Anti-inflammatory, antibacterial, and chemopreventive effects[1]. Vanillic acid is a flavoring agent found in edible plants and fruits, also found in Angelica sinensis. Vanillic acid inhibits NF-κB activation. Anti-inflammatory, antibacterial, and chemopreventive effects[1].

AI3-63211

InChI=1\C9H8O4\c10-7-3-1-6(5-8(7)11)2-4-9(12)13\h1-5,10-11H,(H,12,13)\b4-2

D020011 - Protective Agents > D000975 - Antioxidants Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO). Caffeic acid is an inhibitor of both TRPV1 ion channel and 5-Lipoxygenase (5-LO).

Engenol

InChI=1\C10H12O2\c1-3-4-8-5-6-9(11)10(7-8)12-2\h3,5-7,11H,1,4H2,2H

C10H12O2 (164.0837)

Tereben

Dipentene Fluka specially purified fraction of terpene hydrocarbons

Behensaeure

N-Docosanoic acid

Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans. Docosanoic acid is poorly absorbed, and a cholesterol-raising saturated fatty acid in humans.

KB-53

2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-

C15H14O6 (290.079)

Catechin ((+)-Catechin) inhibits cyclooxygenase-1 (COX-1) with an IC50 of 1.4 μM. Catechin ((+)-Catechin) inhibits cyclooxygenase-1 (COX-1) with an IC50 of 1.4 μM.

Urson

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C30H48O3 (456.3603)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents D000890 - Anti-Infective Agents D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Ursolic acid (Prunol) is a natural pentacyclic triterpenoid carboxylic acid, exerts anti-tumor effects and is an effective compound for cancer prevention and therapy. Ursolic acid (Prunol) is a natural pentacyclic triterpenoid carboxylic acid, exerts anti-tumor effects and is an effective compound for cancer prevention and therapy.

GALOP

InChI=1\C7H6O5\c8-4-1-3(7(11)12)2-5(9)6(4)10\h1-2,8-10H,(H,11,12

C7H6O5 (170.0215)

C26170 - Protective Agent > C275 - Antioxidant Gallic acid (3,4,5-Trihydroxybenzoic acid) is a natural polyhydroxyphenolic compound and an free radical scavenger to inhibit cyclooxygenase-2 (COX-2)[1]. Gallic acid has various activities, such as antimicrobial, antioxidant, antimicrobial, anti-inflammatory, and anticance activities[2]. Gallic acid (3,4,5-Trihydroxybenzoic acid) is a natural polyhydroxyphenolic compound and an free radical scavenger to inhibit cyclooxygenase-2 (COX-2)[1]. Gallic acid has various activities, such as antimicrobial, antioxidant, antimicrobial, anti-inflammatory, and anticance activities[2].

Elaol

Benzene-o-dicarboxylic acid, di-n-butyl ester

C16H22O4 (278.1518)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers

67-47-0

InChI=1\C6H6O3\c7-3-5-1-2-6(4-8)9-5\h1-3,8H,4H

C6H6O3 (126.0317)

5-Hydroxymethylfurfural (2-Hydroxymethyl-5-furfural), derived from Cornus officinalis, inhibits yeast growth and fermentation as stressors. 5-Hydroxymethylfurfural (2-Hydroxymethyl-5-furfural), derived from Cornus officinalis, inhibits yeast growth and fermentation as stressors.

Coumarate

InChI=1\C9H8O3\c10-8-4-1-7(2-5-8)3-6-9(11)12\h1-6,10H,(H,11,12)\b6-3

C9H8O3 (164.0473)

D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000890 - Anti-Infective Agents p-Coumaric acid is the abundant isomer of cinnamic acid which has antitumor and anti-mutagenic activities. p-Coumaric acid is the abundant isomer of cinnamic acid which has antitumor and anti-mutagenic activities. p-Hydroxycinnamic acid, a common dietary phenol, could inhibit platelet activity, with IC50s of 371 μM, 126 μM for thromboxane B2 production and lipopolysaccharide-induced prostaglandin E2 generation, respectively. p-Hydroxycinnamic acid, a common dietary phenol, could inhibit platelet activity, with IC50s of 371 μM, 126 μM for thromboxane B2 production and lipopolysaccharide-induced prostaglandin E2 generation, respectively.

Zingiberene

(S-(R*,S*))-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene

C15H24 (204.1878)

vitamin C

2-o-(beta-d-glucopyranosyl)-ascorbic acid_qt

C6H8O6 (176.0321)

G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AD - Organic acids A - Alimentary tract and metabolism > A11 - Vitamins > A11G - Ascorbic acid (vitamin c), incl. combinations > A11GA - Ascorbic acid (vitamin c), plain B - Blood and blood forming organs > B03 - Antianemic preparations > B03A - Iron preparations > B03AA - Iron bivalent, oral preparations COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins S - Sensory organs > S01 - Ophthalmologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Ascorbic acid (L-Ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid inhibits selectively Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid exhibits anti-cancer effects through the generation of reactive oxygen species (ROS) and selective damage to cancer cells[4]. L-Ascorbic acid (L-Ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid inhibits selectively Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid exhibits anti-cancer effects through the generation of reactive oxygen species (ROS) and selective damage to cancer cells[4].

Phenol-2-carboxylic acid

InChI=1\C7H6O3\c8-6-4-2-1-3-5(6)7(9)10\h1-4,8H,(H,9,10

C7H6O3 (138.0317)

Salicylic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=69-72-7 (retrieved 2024-07-09) (CAS RN: 69-72-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Salicylic acid (2-Hydroxybenzoic acid) inhibits cyclo-oxygenase-2 (COX-2) activity independently of transcription factor (NF-κB) activation[1]. Salicylic acid (2-Hydroxybenzoic acid) inhibits cyclo-oxygenase-2 (COX-2) activity independently of transcription factor (NF-κB) activation[1].

Heriguard

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1.alpha.,3.beta.,4.alpha.,5.alpha.)]-

C16H18O9 (354.0951)

Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb. It is an orally active antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension compound[1][2][3]. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension.

54-28-4

2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-

C28H48O2 (416.3654)

D020011 - Protective Agents > D000975 - Antioxidants > D024505 - Tocopherols D018977 - Micronutrients > D014815 - Vitamins γ-Tocopherol (D-γ-Tocopherol) is a potent cyclooxygenase (COX) inhibitor. γ-Tocopherol is a naturally occurring form of Vitamin E in many plant seeds, such as corn oil and soybeans. γ-Tocopherol possesses antiinflammatory properties and anti-cancer activity[1]. γ-Tocopherol (D-γ-Tocopherol) is a potent cyclooxygenase (COX) inhibitor. γ-Tocopherol is a naturally occurring form of Vitamin E in many plant seeds, such as corn oil and soybeans. γ-Tocopherol possesses antiinflammatory properties and anti-cancer activity[1].

dictamine

4-27-00-02030 (Beilstein Handbook Reference)

C12H9NO2 (199.0633)

Idryl

InChI=1\C16H10\c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14\h1-10

C16H10 (202.0782)

D004791 - Enzyme Inhibitors

Ephanyl

2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R*(4R*,8R*))-(+-)- (9CI)

COVID info from COVID-19 Disease Map, clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014815 - Vitamins Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS rel-α-Vitamin E (rel-D-α-Tocopherol) is a vitamin with antioxidant properties and also a mixture[1]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2]. α-Vitamin E ((+)-α-Tocopherol), a naturally occurring vitamin E form, is a potent antioxidant[1][2].

E160A

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

D - Dermatologicals > D02 - Emollients and protectives > D02B - Protectives against uv-radiation > D02BB - Protectives against uv-radiation for systemic use A - Alimentary tract and metabolism > A11 - Vitamins > A11C - Vitamin a and d, incl. combinations of the two > A11CA - Vitamin a, plain D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D018977 - Micronutrients > D014815 - Vitamins > D000072664 - Provitamins

Tyrosol

InChI=1\C8H10O2\c9-6-5-7-1-3-8(10)4-2-7\h1-4,9-10H,5-6H

C8H10O2 (138.0681)

Tyrosol, also known as 4-hydroxyphenylethanol or 4-(2-hydroxyethyl)phenol, is a member of the class of compounds known as tyrosols. Tyrosols are organic aromatic compounds containing a phenethyl alcohol moiety that carries a hydroxyl group at the 4-position of the benzene group. Tyrosol is soluble (in water) and a very weakly acidic compound (based on its pKa). Tyrosol can be synthesized from 2-phenylethanol. Tyrosol is also a parent compound for other transformation products, including but not limited to, hydroxytyrosol, crosatoside B, and oleocanthal. Tyrosol is a mild, sweet, and floral tasting compound and can be found in a number of food items such as breadnut tree seed, sparkleberry, loquat, and savoy cabbage, which makes tyrosol a potential biomarker for the consumption of these food products. Tyrosol can be found primarily in feces and urine, as well as in human prostate tissue. Tyrosol exists in all eukaryotes, ranging from yeast to humans. Tyrosol present in wine is also shown to be cardioprotective. Samson et al. has shown that tyrosol-treated animals showed significant increase in the phosphorylation of Akt, eNOS and FOXO3a. In addition, tyrosol also induced the expression of longevity protein SIRT1 in the heart after myocardial infarction in a rat MI model. Hence tyrosols SIRT1, Akt and eNOS activating power adds another dimension to the wine research, because it adds a great link to the French paradox. In conclusion these findings suggest that tyrosol induces myocardial protection against ischemia related stress by inducing survival and longevity proteins that may be considered as anti-aging therapy for the heart . D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D020011 - Protective Agents > D000975 - Antioxidants Tyrosol is a derivative of phenethyl alcohol. Tyrosol attenuates pro-inflammatory cytokines from cultured astrocytes and NF-κB activation. Anti-oxidative and anti-inflammatory effects[1]. Tyrosol is a derivative of phenethyl alcohol. Tyrosol attenuates pro-inflammatory cytokines from cultured astrocytes and NF-κB activation. Anti-oxidative and anti-inflammatory effects[1].

Ravatite

InChI=1\C14H10\c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13\h1-10

C14H10 (178.0782)

Chinone

2,5-Cyclohexadiene-1,4-dione, radical ion(1-)

C6H4O2 (108.0211)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

cuminol

InChI=1\C10H14O\c1-8(2)10-5-3-9(7-11)4-6-10\h3-6,8,11H,7H2,1-2H

C10H14O (150.1045)

4-Isopropylbenzyl alcohol is a chemical composition of the essential oils from the leaves and flowers of Camellia nitidissima. C. nitidissima possess multiple biological activities including antioxidant activity, anticancer activity, and cytotoxicity as well as inhibiting the formation of advanced glycation end-products[1]. 4-Isopropylbenzyl alcohol is a chemical composition of the essential oils from the leaves and flowers of Camellia nitidissima. C. nitidissima possess multiple biological activities including antioxidant activity, anticancer activity, and cytotoxicity as well as inhibiting the formation of advanced glycation end-products[1].

Papite

Acrolein, inhibited [UN1092] [Poison]

C3H4O (56.0262)

Krebiozen

InChI=1\C4H7N3O\c1-7-2-3(8)6-4(7)5\h2H2,1H3,(H2,5,6,8

Azulol

InChI=1\C15H18\c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13\h5-10H,1-4H

C15H18 (198.1408)

S - Sensory organs > S01 - Ophthalmologicals Guaiazulene is present in several essential oils of medicinal and aromatic plants, with antioxidant activity. Guaiazulene has in vitro cytotoxic activity against neuron and N2a neuroblastom (N2a-NB) cells[1][2]. Guaiazulene is present in several essential oils of medicinal and aromatic plants, with antioxidant activity. Guaiazulene has in vitro cytotoxic activity against neuron and N2a neuroblastom (N2a-NB) cells[1][2].

AIDS-070887

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-2,3,5-tris[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester

C41H32O26 (940.1182)

Pentagalloylglucose (Penta-O-galloyl-β-D-glucose) is a gallotannin isolated from various plants. It suppressed interleukin (IL)-4 induced signal pathway in B cell, and inhibited IgE production partially caused by increasing a population of Treg cells in conjunction with Treg-inducing factors. Pentagalloylglucose possesses significant anti-rabies virus (RABV) activity. Pentagalloylglucose (Penta-O-galloyl-β-D-glucose) is a gallotannin isolated from various plants. It suppressed interleukin (IL)-4 induced signal pathway in B cell, and inhibited IgE production partially caused by increasing a population of Treg cells in conjunction with Treg-inducing factors. Pentagalloylglucose possesses significant anti-rabies virus (RABV) activity.

AIDS-026336

Benzenepropanoic acid, .alpha.-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, (.alpha.R)-

C18H16O8 (360.0845)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively. Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively.

SRT-501

InChI=1\C14H12O3\c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11\h1-9,15-17H\b2-1

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors C1892 - Chemopreventive Agent > C54630 - Phase II Enzymes Inducer D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7]. Resveratrol (trans-Resveratrol; SRT501), a natural polyphenolic phytoalexin that possesses anti-oxidant, anti-inflammatory, cardioprotective, and anti-cancer properties. Resveratrol (SRT 501) has a wide spectrum of targets including mTOR, JAK, β-amyloid, Adenylyl cyclase, IKKβ, DNA polymerase. Resveratrol also is a specific SIRT1 activator[1][2][3][4]. Resveratrol is a potent pregnane X receptor (PXR) inhibitor[5]. Resveratrol is an Nrf2 activator, ameliorates aging-related progressive renal injury in mice model[6]. Resveratrol increases production of NO in endothelial cells[7].

FR-1294

InChI=1\C7H6O4\c8-5-3-1-2-4(6(5)9)7(10)11\h1-3,8-9H,(H,10,11

D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion. Pyrocatechuic acid is a normal human benzoic acid metabolite found in plasma, and has increased levels after aspirin ingestion.

Hyanit

EPA Pesticide Chemical Code 085702

beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)

{[(5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonic acid

4-methylsulfinylbutyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 4-methylsulfinylbutyl glucosinolate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-methylsulfinylbutyl glucosinolate can be found in a number of food items such as sweet cherry, japanese chestnut, macadamia nut (m. tetraphylla), and oriental wheat, which makes 4-methylsulfinylbutyl glucosinolate a potential biomarker for the consumption of these food products.

Copper

Cu (62.9296)

G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02B - Contraceptives for topical use > G02BA - Intrauterine contraceptives D018977 - Micronutrients > D014131 - Trace Elements Copper (pronounced /?k?p?r/, KOP-?r) is a chemical element with the symbol Cu (Latin: cuprum) and atomic number 29. It is a ductile metal with very high thermal and electrical conductivity. Pure copper is rather soft and malleable and a freshly-exposed surface has a pinkish or peachy color. It is used as a thermal conductor, an electrical conductor, a building material, and a constituent of various metal alloys.; Copper can be found as native copper in mineral form (for example, in Michigans Keewenaw Peninsula). It is a polycrystal, with the largest single crystals measuring 4.4x3.2x3.2 cm3. Minerals such as the sulfides: chalcopyrite (CuFeS2), bornite (Cu5FeS4), covellite (CuS), chalcocite (Cu2S) are sources of copper, as are the carbonates: azurite (Cu3(CO3)2(OH)2) and malachite (Cu2CO3(OH)2) and the oxide: cuprite (Cu2O).; Copper compounds are known in several oxidation states, usually 2+, where they often impart blue or green colors to natural minerals such as turquoise and have been used historically widely as pigments. Copper as both metal and pigmented salt, has a significant presence in decorative art. Copper 2+ ions are soluble in water, where they function at low concentration as bacteriostatic substances and fungicides. For this reason, copper metal can be used as an anti-germ surface that can add to the anti-bacterial and antimicrobial features of buildings such as hospitals. In sufficient amounts, copper salts can be poisonous to higher organisms as well. However, despite universal toxicity at high concentrations, the 2+ copper ion at lower concentrations is an essential trace nutrient to all higher plant and animal life. In animals, including humans, it is found widely in tissues, with concentration in liver, muscle, and bone. It functions as a co-factor in various enzymes and in copper-based pigments.; Copper has a reddish, orangish, or brownish color because a thin layer of tarnish (including oxides) gradually forms on its surface when gases (especially oxygen) in the air react with it. But pure copper, when fresh, is actually a pinkish or peachy metal. Copper, caesium and gold are the only three elemental metals with a natural color other than gray or silver. The usual gray color of metals depends on their "electron sea" that is capable of absorbing and re-emitting photons over a wide range of frequencies. Copper has its characteristic color because of its unique band structure. By Madelungs rule the 4s subshell should be filled before electrons are placed in the 3d subshell but copper is an exception to the rule with only one electron in the 4s subshell instead of two. The energy of a photon of blue or violet light is sufficient for a d band electron to absorb it and transition to the half-full s band. Thus the light reflected by copper is missing some blue/violet components and appears red. This phenomenon is shared with gold which has a corresponding 5s/4d structure. In its liquefied state, a pure copper surface without ambient light appears somewhat greenish, a characteristic shared with gold. When liquid copper is in bright ambient light, it retains some of its pinkish luster. When copper is burnt in oxygen it gives off a black oxide.; Copper is a finite resource, but, unlike oil, it is not destroyed and therefore can be recycled. Recycling is a major source of copper in the modern world.; Copper is malleable and ductile and is a good conductor of both heat and electricity.; Copper, as native copper, is one of the few metals to occur naturally as an un-compounded mineral. Copper was known to some of the oldest civilizations on record, and has a history of use that is at least 10,000 years old. Some estimates of coppers discovery place this event around 9000 BC in the Middle East. A copper pendant was found in what is now northern Iraq that dates to 8700 BC. It is probable that gold and meteoritic iron were the only metals used by humans before copper. By 5000 BC, there are signs of copper smelting: the re...

Cadmium

Cadmium, sponge

Cd (113.9034)

Cadmium (group IIB of the periodic table of elements) is a heavy metal posing severe risks to human health. Physiologically, it exists as an ion in the body. Up to this day, it could not be shown that cadmium has any physiological function within the human body. Interest has therefore risen in its biohazardous potential. As first described by Friedrich Stromeyer (Gottingen, Germany) in 1817, cadmium intoxication can lead to kidney, bone, and pulmonary damages.; Cadmium is regularly found in ores together with zinc, copper and lead. Therefore volcanic activity is one natural reason for a temporary increase in environmental cadmium concentrations. Cadmium is widely used in industrial processes, e.g as an anticorrosive agent, as a stabilizer in PVC products, as a colour pigment, a neutron absorber in nuclear power plants, and in the fabrication of nickel cadmium batteries. Phosphate fertilizers also show a big cadmium load. Although some cadmium containing products can be recycled, a large share of the general cadmium pollution is caused by dumping and incinerating cadmium polluted waste. In Scandinavia for example, cadmium concentration in agricultural soil increases by 0.2 percent per year. Total global emission of cadmium amounts to 7000 t/year.; The maximum permissible value for workers according to German law is 15 ug/l. For comparison: Non-smokers show an average cadmium blood concentration of 0.5 ug/l.; Basically there are three possible ways of cadmium resorption: Gastrointestinal, pulmonary and dermal. The uptake through the human gastrointestinal is approximately 5 percent of an ingested amount of cadmium, depending on the exact dose and nutritional composition. The major source of inhalative cadmium intoxication is cigarette smoke. The human lung resorbes 40 to 60 percent of the cadmium in tobacco smoke. Little research has been done on dermal absorption of cadmium. Two mechanisms facilitate cadmium absorption by the skin: binding of a free cadmium ion to sulfhydryl radicals of cysteine in epidermal keratins, or an induction and complexing with metallothionein. Once taken up by the blood, the majority of cadmium is transported bound to proteins, such as Albumin and Metallothionein.; The first organ reached after uptake into the GI-blood is the liver. Here cadmium induces the production of Metallothionein. After consecutive hepatocyte necrosis and apoptosis, Cd-Metallothionein complexes are washed into sinusoidal blood. From here, parts of the absorbed cadmium enter the entero-hepatical cycle via secretion into the biliary tract in form of Cadmium-glutathione conjugates. Enzymatically degraded to cadmium-cysteine complexes in the biliary tree, cadmium reenters the small intestines. The main organ for long-term cadmium accumulation is the kidney. Here the half life period for cadmium is approx. 10 years. A life long intake can therefore lead to a cadmium accumulation in the kidney, consequently resulting in tubulus cell necrosis. The blood concentration of cadmium serves as a reliable indicator for a recent exposition, while the urinary concentration reflects past exposure, body burden and renal accumulation. Excretion of Cadmium takes place via faeces and urine. (PMID: 16961932); Cadmium (pronounced /?kædmi?m/, KAD-mee-?m) is a chemical element with the symbol Cd and atomic number 48. The soft, bluish-white transition metal is chemically similar to the two other metals in group 12, zinc and mercury. Similar to zinc it prefers oxidation state +2 in most of its compounds and similar to mercury it shows a low melting point for a transition metal. Cadmium is a relatively abundant element. Cadmium was discovered in 1817 by Friedrich Strohmeyer as an impurity in zinc carbonate.; Cadmium is a common impurity in zinc ores, and it is most often isolated during the production of zinc. Some zinc ores concentrates from sulfidic zinc ores contain up to 1,4\\% of cadmium. In 1970s the output of cadmium was 6.5 pounds per ton of zinc. Z...

hydrogen sulfide

(S)-Skyrin 2-glucoside

H2S (33.9877)

A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen. D018377 - Neurotransmitter Agents > D064426 - Gasotransmitters D004785 - Environmental Pollutants > D000393 - Air Pollutants Constituent of Hypericum perforatum (St Johns wort). (S)-Skyrin 2-glucoside is found in tea, alcoholic beverages, and herbs and spices.

15(S)-HPETE

15-hydroperoxy-5,8,11,13-eicosatetraenoic acid

C20H32O4 (336.23)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides The (S)-enantiomer of 15-HPETE. 15(S)-hydroperoxyeicosatetraenoic acid (15(S)-HPETE) is the corresponding hydroperoxide of 15(S)-HETE and undergoes homolytic decomposition to the DNA-reactive bifunctional electrophile 4-oxo-2(E)-nonenal, a precursor of heptanone-etheno-2-deoxyguanosine. Reactive oxygen species convert the omega-6 polyunsaturated fatty acid arachidonic acid into (15-HPETE); vitamin C mediates 15(S)-HPETE decomposition. 15(S)-HPETE initiates apoptosis in vascular smooth muscle cells. 15(S)-HPETE is a lipoxygenase metabolite that affects the expression of cell adhesion molecules (CAMs) involved in the adhesion of leukocytes and/or the accumulation of leukocytes in the vascular endothelium, these being the initial events in endothelial cell injury. 15(S)-HPETE induces a loss of cardiomyocytes membrane integrity. 15-(S)HPETE is a hydroperoxide that enhances the activity of the enzymes lipoxygenase [EC 1.13.11.12] and Na+, K+-ATPase [EC 3.6.3.9] of brain microvessels. Lipoxygenase(s) and Na+-K+-ATPase of brain microvessels may play a significant role in the occurrence of ischemic brain edema. (PMID: 15964853, 15723435, 8655602, 8595608, 2662983) [HMDB]

Ginsenoside

.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-6-YL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-

C48H82O18 (946.5501)

Ginsenoside Re is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent and a nephroprotective agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenoside B2 is under investigation in clinical trial NCT00781534 (A Clinical Trial of Ginseng in Diabetes). Ginsenoside Re is a natural product found in Panax vietnamensis, Luffa aegyptiaca, and other organisms with data available. See also: Asian Ginseng (part of); American Ginseng (part of); Panax notoginseng root (part of). A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. Ginsenoside Re (Ginsenoside B2) is an extract from Panax notoginseng. Ginsenoside Re decreases the β-amyloid protein (Aβ). Ginsenoside Re plays a role in antiinflammation through inhibition of JNK and NF-κB. Ginsenoside Re (Ginsenoside B2) is an extract from Panax notoginseng. Ginsenoside Re decreases the β-amyloid protein (Aβ). Ginsenoside Re plays a role in antiinflammation through inhibition of JNK and NF-κB.

Trimethylglycine

Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt

C5H11NO2 (117.079)

Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium. Betaine is a methyl group donor that functions in the normal metabolic cycle of methionine. It is a naturally occurring choline derivative commonly ingested through diet, with a role in regulating cellular hydration and maintaining cell function. Homocystinuria is an inherited disorder that leads to the accumulation of homocysteine in plasma and urine. Currently, no treatments are available to correct the genetic causes of homocystinuria. However, in order to normalize homocysteine levels, patients can be treated with vitamin B6 ([pyridoxine]), vitamin B12 ([cobalamin]), [folate] and specific diets. Betaine reduces plasma homocysteine levels in patients with homocystinuria. Although it is present in many food products, the levels found there are insufficient to treat this condition. The FDA and EMA have approved the product Cystadane (betaine anhydrous, oral solution) for the treatment of homocystinuria, and the EMA has approved the use of Amversio (betaine anhydrous, oral powder). Betaine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Betaine is a Methylating Agent. The mechanism of action of betaine is as a Methylating Activity. Betaine is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. Betaine has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury. Betaine is a natural product found in Hypoestes phyllostachya, Barleria lupulina, and other organisms with data available. Betaine is a metabolite found in or produced by Saccharomyces cerevisiae. A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341) See also: Arnica montana Flower (part of); Betaine; panthenol (component of); Betaine; scutellaria baicalensis root (component of) ... View More ... A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D008082 - Lipotropic Agents The amino acid betaine derived from glycine. D009676 - Noxae > D000963 - Antimetabolites D005765 - Gastrointestinal Agents

L-BOAA

N-Oxalyl-L-alpha-beta-diaminopropionic acid (BOAA,ODAP)

C5H8N2O5 (176.0433)

N(3)-oxalyl-L-2,3-diaminopropionic acid is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It is functionally related to a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-). Dencichin is a natural product found in Lathyrus latifolius and Lathyrus sativus with data available. See also: Panax notoginseng root (part of). Dencichin is a non-protein amino acid originally extracted from Panax notoginseng, and can inhibit HIF-prolyl hydroxylase-2 (PHD-2) activity.

Isoliquiritin

(E)-1-(2,4-Dihydroxyphenyl)-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)prop-2-en-1-one

C21H22O9 (418.1264)

Isoliquiritin is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2 and 4 and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a trans-chalcone. Isoliquiritin is a natural product found in Allium chinense, Portulaca oleracea, and other organisms with data available. See also: Glycyrrhiza Glabra (part of). A monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2 and 4 and a beta-D-glucopyranosyloxy group at position 4 respectively. Isoliquiritin, isolated from Licorice Root, inhibits angiogenesis and tube formation. Isoliquiritin also exhibits antidepressant-like effects and antifungal activity[1][2][3]. Isoliquiritin, isolated from Licorice Root, inhibits angiogenesis and tube formation. Isoliquiritin also exhibits antidepressant-like effects and antifungal activity[1][2][3].

Vitamin_C

L-Threoascorbic acid,Antiscorbutic factor,Vitamin C;(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one

C6H8O6 (176.0321)

L-ascorbic acid is a white to very pale yellow crystalline powder with a pleasant sharp acidic taste. Almost odorless. (NTP, 1992) L-ascorbic acid is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite, a cofactor, a skin lightening agent and a geroprotector. It is an ascorbic acid and a vitamin C. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid. A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. Ascorbic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Ascorbic acid is a Vitamin C. Ascorbic Acid is a natural product found in Populus tremula, Rosa platyacantha, and other organisms with data available. Ascorbic Acid is a natural water-soluble vitamin (Vitamin C). Ascorbic acid is a potent reducing and antioxidant agent that functions in fighting bacterial infections, in detoxifying reactions, and in the formation of collagen in fibrous tissue, teeth, bones, connective tissue, skin, and capillaries. Found in citrus and other fruits, and in vegetables, vitamin C cannot be produced or stored by humans and must be obtained in the diet. (NCI04) A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. See also: Sodium Ascorbate (active moiety of); D-ascorbic acid (related); Magnesium Ascorbyl Phosphate (active moiety of) ... View More ... G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AD - Organic acids A - Alimentary tract and metabolism > A11 - Vitamins > A11G - Ascorbic acid (vitamin c), incl. combinations > A11GA - Ascorbic acid (vitamin c), plain B - Blood and blood forming organs > B03 - Antianemic preparations > B03A - Iron preparations > B03AA - Iron bivalent, oral preparations COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins S - Sensory organs > S01 - Ophthalmologicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Ascorbic acid (L-Ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid inhibits selectively Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid exhibits anti-cancer effects through the generation of reactive oxygen species (ROS) and selective damage to cancer cells[4]. L-Ascorbic acid (L-Ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid inhibits selectively Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid exhibits anti-cancer effects through the generation of reactive oxygen species (ROS) and selective damage to cancer cells[4].

Iodine

molecular iodine

I2 (253.809)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AG - Iodine products D018977 - Micronutrients > D014131 - Trace Elements D000890 - Anti-Infective Agents

hydrogen peroxide

H2O2 (34.0055)

A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides D000890 - Anti-Infective Agents

ACROLEIN

C3H4O (56.0262)

An enal that is prop-2-ene with an oxo group at position 1.

tetrachloromethane

CARBON TETRACHLORIDE

CCl4 (151.8754)

Arsenic

As (74.9216)

methylglyoxal

C3H4O2 (72.0211)

A 2-oxo aldehyde derived from propanal.

1,4-Benzoquinone

C6H4O2 (108.0211)

The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

Sodium fluoride

FNa (41.9882)

glyphosate

N-Phosphonomethyl-glycine

C3H8NO5P (169.014)

D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

CYANURIC ACID

Tricyanic acid

C3H3N3O3 (129.0174)

TERPINOLENE