Gene Association: CHIA

UniProt Search: CHIA (PROTEIN_CODING)
Function Description: chitinase acidic

found 48 associated metabolites with current gene based on the text mining result from the pubmed database.

Sucrose

(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-3,4-Dihydroxy-2,(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

C12H22O11 (342.1162)


Sucrose is a nonreducing disaccharide composed of glucose and fructose linked via their anomeric carbons. It is obtained commercially from sugarcane (Saccharum officinarum), sugar beet (Beta vulgaris), and other plants and used extensively as a food and a sweetener. Sucrose is derived by crushing and extracting sugarcane with water or by extracting sugar beet with water, evaporating, and purifying with lime, carbon, and various liquids. Sucrose is also obtainable from sorghum. Sucrose occurs in low percentages in honey and maple syrup. Sucrose is used as a sweetener in foods and soft drinks, in the manufacture of syrups, in invert sugar, confectionery, preserves and jams, demulcent, pharmaceutical products, and caramel. Sucrose is also a chemical intermediate for detergents, emulsifying agents, and other sucrose derivatives. Sucrose is widespread in the seeds, leaves, fruits, flowers, and roots of plants, where it functions as an energy store for metabolism and as a carbon source for biosynthesis. The annual world production of sucrose is in excess of 90 million tons mainly from the juice of sugar cane (20\\\%) and sugar beet (17\\\%). In addition to its use as a sweetener, sucrose is used in food products as a preservative, antioxidant, moisture control agent, stabilizer, and thickening agent. BioTransformer predicts that sucrose is a product of 6-O-sinapoyl sucrose metabolism via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction occurring in human gut microbiota and catalyzed by the liver carboxylesterase 1 (P23141) enzyme (PMID: 30612223). Sucrose appears as white odorless crystalline or powdery solid. Denser than water. Sucrose is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. A nonreducing disaccharide composed of glucose and fructose linked via their anomeric carbons. It is obtained commercially from sugarcane, sugar beet (beta vulgaris), and other plants and used extensively as a food and a sweetener. Sucrose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Sucrose is a natural product found in Haplophyllum ramosissimum, Cyperus esculentus, and other organisms with data available. Sucrose is a metabolite found in or produced by Saccharomyces cerevisiae. A nonreducing disaccharide composed of GLUCOSE and FRUCTOSE linked via their anomeric carbons. It is obtained commercially from SUGARCANE, sugar beet (BETA VULGARIS), and other plants and used extensively as a food and a sweetener. See also: Anise; ferrous disulfide; sucrose (component of); Phosphoric acid; sucrose (component of); Sucrose caramel (related) ... View More ... In chemistry, sugar loosely refers to a number of carbohydrates, such as monosaccharides, disaccharides, or oligosaccharides. In food, sugar refers to a class of edible crystalline carbohydrates, mainly sucrose, lactose, and fructose characterized by a sweet flavor. Other sugars are used in industrial food preparation, but are usually known by more specific names - glucose, fructose or fruit sugar, high fructose corn syrup, etc. Sugars is found in many foods, some of which are ucuhuba, butternut squash, common walnut, and miso. A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. Sucrose, a disaccharide, is a sugar composed of glucose and fructose subunits. It is produced naturally in plants and is the main constituent of white sugar. It has the molecular formula C 12H 22O 11. For human consumption, sucrose is extracted and refined from either sugarcane or sugar beet. Sugar mills – typically located in tropical regions near where sugarcane is grown – crush the cane and produce raw sugar which is shipped to other factories for refining into pure sucrose. Sugar beet factories are located in temperate climates where the beet is grown, and process the beets directly into refined sugar. The sugar-refining process involves washing the raw sugar crystals before dissolving them into a sugar syrup which is filtered and then passed over carbon to remove any residual colour. The sugar syrup is then concentrated by boiling under a vacuum and crystallized as the final purification process to produce crystals of pure sucrose that are clear, odorless, and sweet. Sugar is often an added ingredient in food production and recipes. About 185 million tonnes of sugar were produced worldwide in 2017.[6] Sucrose is particularly dangerous as a risk factor for tooth decay because Streptococcus mutans bacteria convert it into a sticky, extracellular, dextran-based polysaccharide that allows them to cohere, forming plaque. Sucrose is the only sugar that bacteria can use to form this sticky polysaccharide.[7] Sucrose. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=8030-20-4 (retrieved 2024-06-29) (CAS RN: 57-50-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

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].

   

beta-Lactose

(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol

C12H22O11 (342.1162)


Beta-lactose is the beta-anomer of lactose. beta-Lactose contains a Lactosylceramide motif and is often attached to a Cer aglycon. beta-Lactose is a natural product found in Hypericum perforatum with data available. A disaccharide of GLUCOSE and GALACTOSE in human and cow milk. It is used in pharmacy for tablets, in medicine as a nutrient, and in industry. Beta-Lactose is the beta-pyranose form of the compound lactose [CCD]. D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents Beta-pyranose form of the compound lactose [CCD] The beta-anomer of lactose. Lactose, a major sugar in the milk of most species, could regulate human’s intestinal microflora. Lactose, a major sugar in the milk of most species, could regulate human’s intestinal microflora. α-Lactose (α-D-Lactose) is the major sugar present in milk. Lactose exists in the form of two anomers, α and β. The α form normally crystallizes as a monohydrate[1][2]. α-Lactose (α-D-Lactose) is the major sugar present in milk. Lactose exists in the form of two anomers, α and β. The α form normally crystallizes as a monohydrate[1][2].

   

Maltodextrin

(2S,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol

C12H22O11 (342.1162)


Alpha-maltose is a maltose that has alpha-configuration at the reducing end anomeric centre. alpha-Maltose is a natural product found in Cyperus esculentus, Phytelephas aequatorialis, and other organisms with data available. Maltodextrin is an oligosaccharide derived from starch that is used as a food additive and as a carbohydrate supplement. As a supplement, maltodextrin is used to provide and sustain energy levels during endurance-oriented workouts o sports, and to help build muscle mass and support weight gain. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria.

   

Glucosamine

(3R,4R,5S,6R)-3-Amino-6-(hydroxymethyl)oxane-2,4,5-triol

C6H13NO5 (179.0794)


Glucosamine (C6H13NO5) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids. Glucosamine is part of the structure of two polysaccharides, chitosan and chitin. Glucosamine is one of the most abundant monosaccharides. Produced commercially by the hydrolysis of shellfish exoskeletons or, less commonly, by fermentation of a grain such as corn or wheat, glucosamine has many names depending on country. Although a common dietary supplement, there is little evidence that it is effective for relief of arthritis or pain, and is not an approved prescription drug. In the United States, glucosamine is not approved by the Food and Drug Administration for medical use in humans. Since glucosamine is classified as a dietary supplement, evidence of safety and efficacy is not required as long as it is not advertised as a treatment for a medical condition. Nevertheless, glucosamine is a popular alternative medicine used by consumers for the treatment of osteoarthritis. Glucosamine is also extensively used in veterinary medicine as an unregulated but widely accepted supplement. Treatment with oral glucosamine is commonly used for the treatment of osteoarthritis. Since glucosamine is a precursor for glycosaminoglycans, and glycosaminoglycans are a major component of joint cartilage, supplemental glucosamine may help to rebuild cartilage and treat arthritis. However, there is little evidence that any clinical effect of glucosamine works this way. Its use as a therapy for osteoarthritis appears safe but there is conflicting evidence as to its effectiveness. Glucosamine is naturally present in the shells of shellfish, animal bones, bone marrow, and fungi. D-Glucosamine is made naturally in the form of glucosamine-6-phosphate, and is the biochemical precursor of all nitrogen-containing sugars. Specifically in humans, glucosamine-6-phosphate is synthesized from fructose 6-phosphate and glutamine by glutamine—fructose-6-phosphate transaminase as the first step of the hexosamine biosynthesis pathway. The end-product of this pathway is uridine diphosphate N-acetylglucosamine (UDP-GlcNAc), which is then used for making glycosaminoglycans, proteoglycans, and glycolipids. As the formation of glucosamine-6-phosphate is the first step for the synthesis of these products, glucosamine may be important in regulating their production; however, the way that the hexosamine biosynthesis pathway is actually regulated, and whether this could be involved in contributing to human disease remains unclear. Present in mucopolysaccharides and in polysaccharides found in bacteria, fungi, higher plants, invertebrates, vertebrates, antibiotics and UDP complexes. Obt. comly. by hydrol. of seashells [CCD] M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G051 Glucosamine (D-Glucosamine) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids, is used as a dietary supplement. Glucosamine also is a natural constituent of glycosaminoglycans in the cartilage matrix and synovial fluid, which when administered exogenously, exerts pharmacological effects on osteoarthritic cartilage and chondrocytes[1]. Glucosamine (D-Glucosamine) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids, is used as a dietary supplement. Glucosamine also is a natural constituent of glycosaminoglycans in the cartilage matrix and synovial fluid, which when administered exogenously, exerts pharmacological effects on osteoarthritic cartilage and chondrocytes[1]. Glucosamine (D-Glucosamine) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids, is used as a dietary supplement. Glucosamine also is a natural constituent of glycosaminoglycans in the cartilage matrix and synovial fluid, which when administered exogenously, exerts pharmacological effects on osteoarthritic cartilage and chondrocytes[1].

   

N-Acetyl-D-glucosamine

N-[(3R,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C8H15NO6 (221.0899)


N-Acetyl-D-Glucosamine (N-acetlyglucosamine) is a monosaccharide derivative of glucose. Chemically it is an amide between glucosamine and acetic acid. A single N-acetlyglucosamine moiety linked to serine or threonine residues on nuclear and cytoplasmic proteins -O-GlcNAc, is an ubiquitous post-translational protein modification. O-GlcNAc modified proteins are involved in sensing the nutrient status of the surrounding cellular environment and adjusting the activity of cellular proteins accordingly. O-GlcNAc regulates cellular responses to hormones such as insulin, initiates a protective response to stress, modulates a cells capacity to grow and divide, and regulates gene transcription. In humans, it exists in skin, cartilage and blood vessel as a component of hyaluronic acid, and bone tissue, cornea and aorta as a component of keratan sulfate. (PMID 16237703). Monomer of Chitinand is also in the exopolysaccharide from blue-green alga Cyanospira capsulata (CCD) N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.

   

Fipronil

5-Amino-1-(2,6-dichloro-alpha,alpha,alpha-trifluoro-p-tolyl)-4-trifluoromethylsulfinylpyrazole-3-carbonitile

C12H4Cl2F6N4OS (435.9387)


CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5015; ORIGINAL_PRECURSOR_SCAN_NO 5012 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5011; ORIGINAL_PRECURSOR_SCAN_NO 5006 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4981; ORIGINAL_PRECURSOR_SCAN_NO 4979 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5023; ORIGINAL_PRECURSOR_SCAN_NO 5019 CONFIDENCE standard compound; INTERNAL_ID 591; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5006; ORIGINAL_PRECURSOR_SCAN_NO 5004 D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1041 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8783 CONFIDENCE standard compound; INTERNAL_ID 3464 CONFIDENCE standard compound; INTERNAL_ID 2413 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Fipronil is a broad-spectrum insecticide effective against Lepidoptera species as well as thrips, locusts, ants, cockroaches, fleas and ticks. Fipronil selectively inhibits GABA receptor with IC50s of 30 nM and 1600 nM for cockroach and rat GABA receptors, respectively. Glutamate-gated chloride channels (GluCls), which are present in cockroaches but not in mammals, are sensitive to the blocking effect of Fipronil. Fipronil also induces apoptosis in HepG2 cells and promotes the expression of CYP1A1 and CYP3A4 mRNA in human hepatocytes[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.

   

Flutriafol

Flutriafol

C16H13F2N3O (301.1027)


D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8532; ORIGINAL_PRECURSOR_SCAN_NO 8531 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4219; ORIGINAL_PRECURSOR_SCAN_NO 4218 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4261; ORIGINAL_PRECURSOR_SCAN_NO 4256 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8445; ORIGINAL_PRECURSOR_SCAN_NO 8442 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4231; ORIGINAL_PRECURSOR_SCAN_NO 4226 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8537; ORIGINAL_PRECURSOR_SCAN_NO 8535 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8471; ORIGINAL_PRECURSOR_SCAN_NO 8469 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8524; ORIGINAL_PRECURSOR_SCAN_NO 8522 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8497; ORIGINAL_PRECURSOR_SCAN_NO 8495 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4247; ORIGINAL_PRECURSOR_SCAN_NO 4243 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4238; ORIGINAL_PRECURSOR_SCAN_NO 4235 CONFIDENCE standard compound; INTERNAL_ID 709; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4246; ORIGINAL_PRECURSOR_SCAN_NO 4244 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3710

   

Propyzamide

3,5-Dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide

C12H11Cl2NO (255.0218)


CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4824; ORIGINAL_PRECURSOR_SCAN_NO 4823 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4820; ORIGINAL_PRECURSOR_SCAN_NO 4819 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9401; ORIGINAL_PRECURSOR_SCAN_NO 9399 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4852; ORIGINAL_PRECURSOR_SCAN_NO 4849 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9366 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4851; ORIGINAL_PRECURSOR_SCAN_NO 4850 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4792; ORIGINAL_PRECURSOR_SCAN_NO 4790 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3175 CONFIDENCE standard compound; INTERNAL_ID 2321 CONFIDENCE standard compound; INTERNAL_ID 8467

   

Cellobiose

4-O-(a-D-Galactopyranosyl)-D-glucopyranose

C12H22O11 (342.1162)


D-(+)-Cellobiose is an endogenous metabolite. D-(+)-Cellobiose is an endogenous metabolite. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria.

   

4-Nitrophenol

4-Nitrophenol, sodium salt, (2:1), dihydrate

C6H5NO3 (139.0269)


4-Nitrophenol (also called p-nitrophenol or 4-hydroxynitrobenzene) is a phenolic compound that has a nitro group at the opposite position of the hydroxyl group on the benzene ring. It belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 4-Nitrophenol shows two polymorphs in the crystalline state. The alpha-form is colorless pillars, unstable at room temperature, and stable toward sunlight. The beta-form is yellow pillars, stable at room temperature, and gradually turns red upon irradiation of sunlight. Usually 4-nitrophenol exists as a mixture of these two forms. 4-Nitrophenol can be used as a pH indicator and as an intermediate in the synthesis of paracetamol. Itis also used as the precursor for the preparation of phenetidine and acetophenetidine, indicators, and raw materials for fungicides. Bioaccumulation of this compound rarely occurs. In peptide synthesis, carboxylate ester derivatives of 4-nitrophenol may serve as activated components for construction of amide moieties. 4-Nitrophenol is a potentially toxic compound: it can cause eyes, skin, and respiratory tract irritations. It may also cause inflammation of those parts. It has a delayed interaction with blood and forms methaemoglobin which is responsible for methemoglobinemia -which is characterized by tissue hypoxia, as methemoglobin cannot bind oxygen-, potentially causing cyanosis, confusion, and unconsciousness. When ingested, it causes abdominal pain and vomiting. Prolonged contact with skin may cause allergic response. Genotoxicity and carcinogenicity of 4-nitrophenol are not known. The LD50 in mice is 282 mg/kg and in rats is 202 mg/kg. Outside of the human body, 4-Nitrophenol has been detected, but not quantified in cow milk. Conjugates are more polar than the parent compounds and therefore are easier to excrete in the urine. CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3370; ORIGINAL_PRECURSOR_SCAN_NO 3368 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3384; ORIGINAL_PRECURSOR_SCAN_NO 3382 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3386; ORIGINAL_PRECURSOR_SCAN_NO 3382 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3360; ORIGINAL_PRECURSOR_SCAN_NO 3357 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3383; ORIGINAL_PRECURSOR_SCAN_NO 3379 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9235; ORIGINAL_PRECURSOR_SCAN_NO 9231 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9286; ORIGINAL_PRECURSOR_SCAN_NO 9282 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9273; ORIGINAL_PRECURSOR_SCAN_NO 9268 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9283; ORIGINAL_PRECURSOR_SCAN_NO 9278 CONFIDENCE standard compound; INTERNAL_ID 1202; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3372; ORIGINAL_PRECURSOR_SCAN_NO 3370 CONFIDENCE standard compound; INTERNAL_ID 982; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3485; ORIGINAL_PRECURSOR_SCAN_NO 3484 CONFIDENCE standard compound; INTERNAL_ID 982; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3494; ORIGINAL_PRECURSOR_SCAN_NO 3493 CONFIDENCE standard compound; INTERNAL_ID 982; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3463; ORIGINAL_PRECURSOR_SCAN_NO 3462 CONFIDENCE standard compound; INTERNAL_ID 982; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3492; ORIGINAL_PRECURSOR_SCAN_NO 3491 CONFIDENCE standard compound; INTERNAL_ID 982; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3496; ORIGINAL_PRECURSOR_SCAN_NO 3495 4-Nitrophenol is a phenolic metabolite of environmental chemicals present in samples from the general population. Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; INTERNAL_ID 2298

   

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

   

1,3-Benzenediol

Resorcinol, monocopper (2+) salt

C6H6O2 (110.0368)


1,3-Benzenediol, also known as resorcin or m-hydroquinone, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 1,3-Benzenediol exists in all living organisms, ranging from bacteria to humans. 1,3-Benzenediol is a creamy, hawthorn, and musty tasting compound. 1,3-Benzenediol has been detected, but not quantified, in several different foods, such as alcoholic beverages, cereals and cereal products, coffee and coffee products, eggplants, and java plums. This could make 1,3-benzenediol a potential biomarker for the consumption of these foods. 1,3-Benzenediol is a potentially toxic compound. In addition, exogenous ochronosis is associated with prolonged exposure to resorcinol . Data regarding the specific mechanisms of action of resorcinol does not appear to be readily accessible in the literature. Nevertheless, the role played by iodide ions in the irreversible inactivation of the enzymes is not yet fully elucidated . Resorcinol works by helping to remove hard, scaly, or roughened skin. In particular, it appears that resorcinol indicated for treating acne, dermatitis, or eczema in various skin care topical applications and peels revolves around the compounds ability to precipitate cutaneous proteins from the treated skin . In LPO and TPO, the resulting π-cation radical of the porphyrin can isomerize to a radical cation with the radical in an aromatic side chain of the enzyme . In vitro and in vivo studies have demonstrated that resorcinol can inhibit peroxidases in the thyroid and subsequently block the synthesis of thyroid hormones and cause goiter . Present in roasted barley, cane molasses, coffee, beer and wine. Flavouring ingredient. 1,3-Benzenediol is found in many foods, some of which are cereals and cereal products, coffee and coffee products, alcoholic beverages, and java plum. D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent

   

Chlorophyll a

(5R,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide

C55H72MgN4O5 (892.5353)


Chlorophyll a is found in common wheat. Chlorophyll a is used in food processing as an appearance control agent for colours.Chlorophyll is a chlorin pigment, which is structurally similar to and produced through the same metabolic pathway as other porphyrin pigments such as heme. At the center of the chlorin ring is a magnesium ion. For the structures depicted in this article, some of the ligands attached to the Mg2+ center are omitted for clarity. The chlorin ring can have several different side chains, usually including a long phytol chain. There are a few different forms that occur naturally, but the most widely distributed form in terrestrial plants is chlorophyll a. The general structure of chlorophyll a was elucidated by Hans Fischer in 1940, and by 1960, when most of the stereochemistry of chlorophyll a was known, Robert Burns Woodward published a total synthesis of the molecule as then known. In 1967, the last remaining stereochemical elucidation was completed by Ian Fleming, and in 1990 Woodward and co-authors published an updated synthesis. Chlorophyll is a green pigment found in most plants, algae, and cyanobacteria. Its name is derived from the Greek (chloros "green") and (phyllon "leaf"). Chlorophyll absorbs light most strongly in the blue and red but poorly in the green portions of the electromagnetic spectrum, hence the green colour of chlorophyll-containing tissues such as plant leaves. Chlorophyll itself is bound to proteins and can transfer the absorbed energy in the required direction. Protochlorophyllide, differently, mostly occur in the free form and under light conditions act as photosensitizer, forming highly toxic free radicals. Hence plants need an efficient mechanism of regulating the amount of chlorophyll precursor. In angiosperms, this is done at the step of aminolevulinic acid (ALA), one of the intermediate compounds in the biosynthesis pathway. Plants that are fed by ALA accumulate high and toxic levels of protochlorophyllide, so do the mutants with the damaged regulatory system. Chlorosis is a condition in which leaves produce insufficient chlorophyll, turning them yellow. Chlorosis can be caused by a nutrient deficiency including iron - called iron chlorosis, or in a shortage of magnesium or nitrogen. Soil pH sometimes play a role in nutrient-caused chlorosis, many plants are adapted to grow in soils with specific pHs and their ability to absorb nutrients from the soil can be dependent on the soil pH. Chlorosis can also be caused by pathogens including viruses, bacteria and fungal infections or sap sucking insects It is used in food processing as an appearance control agent for colours

   

Corynebactin

3,7,11-Tris[2-(2,3-dihydroxybenzoylamino)acetylamino]-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione

C39H42N6O18 (882.2555)


A crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron.

   

Nitrogen

Molecular nitrogen

N2 (28.0061)


Elemental nitrogen is a colorless, odorless, tasteless and mostly inert diatomic gas at standard conditions, constituting 78\\% by volume of Earths atmosphere. Nitrogen occurs in all living organisms. It is a constituent element of amino acids and therefore of proteins and nucleic acids (DNA and RNA). Nitrogen is found in the chemical structure of almost all neurotransmitters and is a key component of alkaloids. Specific bacteria (e.g. Rhizobium trifolium) possess nitrogenase enzymes which can fix atmospheric nitrogen into a form (ammonium ion) which is chemically useful to higher organisms. Animals use nitrogen-containing amino acids from plant sources, as starting materials for all nitrogen-compound animal biochemistry, including the manufacture of proteins and nucleic acids. Animal metabolism of NO (nitric oxide) results in production of nitrite. Animal metabolism of nitrogen in proteins generally results in excretion of urea, while animal metabolism of nucleic acids results in excretion of urea and uric acid. The characteristic odor of animal flesh decay is caused by nitrogen-containing long-chain amines, such as putrescine and cadaverine. Decay of organisms and their waste products may produce small amounts of nitrate, but most decay eventually returns nitrogen content to the atmosphere, as molecular nitrogen. The circulation of nitrogen from the atmosphere through organics and then back to the atmosphere is commonly referred to as the nitrogen cycle. Nitrogen can be measured in urine with the Kjeldahl method or by spectrophotometric methods (enzymic tests). Total urinary nitrogen is calculated based on urea urinary nitrogen quantified with these methods. V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AN - Medical gases

   

ETHYLENE GLYCOL

L-Menthyl 1,2-propylene glycol carbonate

C2H6O2 (62.0368)


It is used as a food additive . A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AD - Osmotically acting laxatives

   

N,N'-diacetylchitobiose

N-[(3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C16H28N2O11 (424.1693)


N,N-diacetylchitobiose, also known as (GlcNAc)2, is classified as a member of the Acylaminosugars. Acylaminosugars are organic compounds containing a sugar linked to a chain through N-acyl group. N,N-diacetylchitobiose is considered to be soluble (in water) and acidic. N,N-diacetylchitobiose may be a unique E.coli metabolite N,N'-Diacetylchitobiose is a dimer of β(1,4) linked N-acetyl-D glucosamine. N,N'-Diacetylchitobiose is the hydrolysate of chitin and can be used as alternative carbon source by?E. coli[1].

   

Clofenotane

alpha,alpha-Bis(p-chlorophenyl)-beta,beta,beta-trichlorethane

C14H9Cl5 (351.9147)


P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides > P03AB - Chlorine containing products Insecticide. Clofenotane is a major component of commercial DDT (other names *Gespan*, *Gesarol*, *Geverol*, *Chlorophenotane*). Use banned or discouraged in many countrie Insecticide. Major component of commercial DDT (other names *Gespan*, *Gesarol*, *Geverol*, *Chlorophenotane*). Use banned or discouraged in many countries

   

Allosamidin

Allosamidine

C25H42N4O14 (622.2697)


D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

   

Spiramycin II

acetylspiramycin

C45H76N2O15 (884.5245)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007933 - Leucomycins A macrolide antibiotic produced by various Streptomyces species. Same as: D02420

   

Mannopine

AGN-PC-0OKTBE

C11H22N2O8 (310.1376)


A hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens.

   

Maltose

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

C12H22O11 (342.1162)


D-Maltose, also known as maltose, maltobiose or malt sugar, is a disaccharide formed from two units of glucose joined with an alpha (1‚Üí4) bond. Its name comes from malt, combined with the suffix -ose which is used in names of sugars. Maltose is a key structural motif of starch. When alpha-amylase breaks down starch, it removes two glucose units at a time, producing maltose. Maltose can be further broken down to glucose by the maltase enzyme, which catalyses the hydrolysis of the glycosidic bond. D-maltose exists in all living species, ranging from bacteria to plants to humans. Within humans, D-maltose participates in a number of enzymatic reactions. In particular, maltose can be converted into glucose; which is mediated by the enzyme maltase-glucoamylase. In addition, maltose can be converted into glucose through its interaction with the enzyme glycogen debranching enzyme. Maltose is found in high concentrations in oriental wheats and in a lower concentrations in sweet potato, grape wines, yellow pond-lilies, sunflowers, and spinach. Maltose is a component of malt, a substance which is obtained in the process of allowing grain to soften in water and germinate. It is also present in highly variable quantities in partially hydrolysed starch products like maltodextrin, corn syrup and acid-thinned starch. Maltose has a sweet taste but is only about 30‚Äì60\\\\% as sweet as sucrose, depending on the concentration. Sweetening agent, dietary supplement. Occurs in some plants as hydrolytic dec. production of starch. Production in high yield (80\\\\%) by the action of diastase (a- and b-amylase) on starch, a process used in brewing D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria.

   

Maltose

4-O-alpha-D-glucopyranosyl-L-glucopyranose

C12H22O11 (342.1162)


A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents A maltose that has beta-configuration at the reducing end anomeric centre. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.050 D-(+)-Cellobiose is an endogenous metabolite. D-(+)-Cellobiose is an endogenous metabolite. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria.

   

D-Glucose, 4-O-beta-D-galactopyranosyl-

2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

C12H22O11 (342.1162)


The most abundant organic material found in plants forming the principal constituent of their cell walls giving them structural strength. Anticaking agent, binding agent and other uses in food. D-(+)-Cellobiose is an endogenous metabolite. D-(+)-Cellobiose is an endogenous metabolite. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria.

   

N-Acetylhexosamine

N-Acetyl-D-glucosamine

C8H15NO6 (221.0899)


N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.

   

Resorcine

Resorcinol

C6H6O2 (110.0368)


D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent

   

Fipronil

Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile

C12H4Cl2F6N4OS (435.9387)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 2666 EAWAG_UCHEM_ID 2666; CONFIDENCE standard compound Fipronil is a broad-spectrum insecticide effective against Lepidoptera species as well as thrips, locusts, ants, cockroaches, fleas and ticks. Fipronil selectively inhibits GABA receptor with IC50s of 30 nM and 1600 nM for cockroach and rat GABA receptors, respectively. Glutamate-gated chloride channels (GluCls), which are present in cockroaches but not in mammals, are sensitive to the blocking effect of Fipronil. Fipronil also induces apoptosis in HepG2 cells and promotes the expression of CYP1A1 and CYP3A4 mRNA in human hepatocytes[1][2].

   

Sucrose

Sucrose

C12H22O11 (342.1162)


D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Cellobiose

D-(+)-Cellobiose

C12H22O11 (342.1162)


A glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. D-(+)-Cellobiose is an endogenous metabolite. D-(+)-Cellobiose is an endogenous metabolite.

   

N-Acetyl-D-glucosamine

N-acetyl-α-D-glucosamine

C8H15NO6 (221.0899)


The D isomer of N-acetylglucosamine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; OVRNDRQMDRJTHS-RTRLPJTCSA-N_STSL_0234_N-Acetyl-D-glucosamine_1000fmol_190403_S2_LC02MS02_033; 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. N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.

   

4-Nitrophenol

4-Nitrophenol

C6H5NO3 (139.0269)


A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group.

   

Eugenol

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.

   

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

   

D-Glucosamine

2-Amino-2-deoxyhexopyranose

C6H13NO5 (179.0794)


M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids Glucosamine (D-Glucosamine) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids, is used as a dietary supplement. Glucosamine also is a natural constituent of glycosaminoglycans in the cartilage matrix and synovial fluid, which when administered exogenously, exerts pharmacological effects on osteoarthritic cartilage and chondrocytes[1]. Glucosamine (D-Glucosamine) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids, is used as a dietary supplement. Glucosamine also is a natural constituent of glycosaminoglycans in the cartilage matrix and synovial fluid, which when administered exogenously, exerts pharmacological effects on osteoarthritic cartilage and chondrocytes[1]. Glucosamine (D-Glucosamine) is an amino sugar and a prominent precursor in the biochemical synthesis of glycosylated proteins and lipids, is used as a dietary supplement. Glucosamine also is a natural constituent of glycosaminoglycans in the cartilage matrix and synovial fluid, which when administered exogenously, exerts pharmacological effects on osteoarthritic cartilage and chondrocytes[1].

   

N,N-Diacetylchitobiose

di(N-acetyl-D-glucosamine)

C16H28N2O11 (424.1693)


The N,N-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. N,N'-Diacetylchitobiose is a dimer of β(1,4) linked N-acetyl-D glucosamine. N,N'-Diacetylchitobiose is the hydrolysate of chitin and can be used as alternative carbon source by?E. coli[1].

   

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)


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.

   

sugar

(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

C12H22O11 (342.1162)


D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

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].

   

Zerex

Oxirane, 2,2-((1-methylethylidene)bis(4,1-phenyleneoxymethylene))bis-, polymer with alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)

C2H6O2 (62.0368)


A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AD - Osmotically acting laxatives

   

Acnomel

4-06-00-05658 (Beilstein Handbook Reference)

C6H6O2 (110.0368)


D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent

   

Maltodextrin

(2S,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol

C12H22O11 (342.1162)


Alpha-maltose is a maltose that has alpha-configuration at the reducing end anomeric centre. alpha-Maltose is a natural product found in Cyperus esculentus, Phytelephas aequatorialis, and other organisms with data available. Maltodextrin is an oligosaccharide derived from starch that is used as a food additive and as a carbohydrate supplement. As a supplement, maltodextrin is used to provide and sustain energy levels during endurance-oriented workouts o sports, and to help build muscle mass and support weight gain. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, COVID-19 Disease Map A maltose that has alpha-configuration at the reducing end anomeric centre. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria. Maltose is a disaccharide formed from two units of glucose joined with an α(1→4) bond, a reducing sugar. Maltose monohydrate can be used as a energy source for bacteria.

   

Nitrogen

Nitrogen

N2 (28.0061)


V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AN - Medical gases

   

Glycol

ETHYLENE GLYCOL

C2H6O2 (62.0368)


A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AD - Osmotically acting laxatives A 1,2-glycol compound produced via reaction of ethylene oxide with water.

   

Clofenotane

Clofenotane

C14H9Cl5 (351.9147)


P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides > P03AB - Chlorine containing products