Exact Mass: 192.033052
Exact Mass Matches: 192.033052
Found 500 metabolites which its exact mass value is equals to given mass value 192.033052,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Scopoletin
Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone. Scopoletin is a natural product found in Ficus auriculata, Haplophyllum cappadocicum, and other organisms with data available. Scopoletin is a coumarin compound found in several plants including those in the genus Scopolia and the genus Brunfelsia, as well as chicory (Cichorium), redstem wormwood (Artemisia scoparia), stinging nettle (Urtica dioica), passion flower (Passiflora), noni (Morinda citrifolia fruit) and European black nightshade (Solanum nigrum) that is comprised of umbelliferone with a methoxy group substituent at position 6. Scopoletin is used to standardize and establish pharmacokinetic properties for products derived from the plants that produce it, such as noni extract. Although the mechanism(s) of action have not yet been established, this agent has potential antineoplastic, antidopaminergic, antioxidant, anti-inflammatory and anticholinesterase effects. Plant growth factor derived from the root of Scopolia carniolica or Scopolia japonica. See also: Arnica montana Flower (part of); Lycium barbarum fruit (part of); Viburnum opulus root (part of). Isolated from Angelica acutiloba (Dong Dang Gui). Scopoletin is found in many foods, some of which are lambsquarters, lemon, sunflower, and sherry. Scopoletin is found in anise. Scopoletin is isolated from Angelica acutiloba (Dong Dang Gui A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBA72_Scopoletin_pos_20eV.txt [Raw Data] CBA72_Scopoletin_pos_40eV.txt [Raw Data] CBA72_Scopoletin_neg_30eV.txt [Raw Data] CBA72_Scopoletin_neg_50eV.txt [Raw Data] CBA72_Scopoletin_pos_50eV.txt [Raw Data] CBA72_Scopoletin_pos_10eV.txt [Raw Data] CBA72_Scopoletin_neg_40eV.txt [Raw Data] CBA72_Scopoletin_neg_10eV.txt [Raw Data] CBA72_Scopoletin_pos_30eV.txt [Raw Data] CBA72_Scopoletin_neg_20eV.txt Scopoletin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=92-61-5 (retrieved 2024-07-12) (CAS RN: 92-61-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Scopoletin is an inhibitor of acetylcholinesterase (AChE). Scopoletin is an inhibitor of acetylcholinesterase (AChE).
Isoscopoletin
Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is a hydroxycoumarin and an aromatic ether. It is functionally related to an esculetin. Isoscopoletin is a natural product found in Clausena dunniana, Olea capensis, and other organisms with data available. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2].
Citric acid
Citric acid (citrate) is a tricarboxylic acid, an organic acid with three carboxylate groups. Citrate is an intermediate in the TCA cycle (also known as the Tricarboxylic Acid cycle, the Citric Acid cycle or Krebs cycle). The TCA cycle is a central metabolic pathway for all animals, plants, and bacteria. As a result, citrate is found in all living organisms, from bacteria to plants to animals. In the TCA cycle, the enzyme citrate synthase catalyzes the condensation of oxaloacetate with acetyl CoA to form citrate. Citrate then acts as the substrate for the enzyme known as aconitase and is then converted into aconitic acid. The TCA cycle ends with regeneration of oxaloacetate. This series of chemical reactions in the TCA cycle is the source of two-thirds of the food-derived energy in higher organisms. Citrate can be transported out of the mitochondria and into the cytoplasm, then broken down into acetyl-CoA for fatty acid synthesis, and into oxaloacetate. Citrate is a positive modulator of this conversion, and allosterically regulates the enzyme acetyl-CoA carboxylase, which is the regulating enzyme in the conversion of acetyl-CoA into malonyl-CoA (the commitment step in fatty acid synthesis). In short, citrate is transported into the cytoplasm, converted into acetyl CoA, which is then converted into malonyl CoA by acetyl CoA carboxylase, which is allosterically modulated by citrate. In mammals and other vertebrates, Citrate is a vital component of bone, helping to regulate the size of apatite crystals (PMID: 21127269). Citric acid is found in citrus fruits, most concentrated in lemons and limes, where it can comprise as much as 8\\\\\% of the dry weight of the fruit. Citric acid is a natural preservative and is also used to add an acidic (sour) taste to foods and carbonated drinks. Because it is one of the stronger edible acids, the dominant use of citric acid is as a flavoring and preservative in food and beverages, especially soft drinks and candies. Citric acid is an excellent chelating agent, binding metals by making them soluble. It is used to remove and discourage the buildup of limescale from boilers and evaporators. It can be used to treat water, which makes it useful in improving the effectiveness of soaps and laundry detergents. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability. Intolerance to citric acid in the diet is known to exist. Little information is available as the condition appears to be rare, but like other types of food intolerance it is often described as a "pseudo-allergic" reaction. Citric acid appears as colorless, odorless crystals with an acid taste. Denser than water. (USCG, 1999) Citric acid is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion. A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium-chelating ability. Citric acid is one of the active ingredients in Phexxi, a non-hormonal contraceptive agent that was approved by the FDA on May 2020. It is also used in combination with magnesium oxide to form magnesium citrate, an osmotic laxative. Citric acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Anhydrous citric acid is a Calculi Dissolution Agent and Anti-coagulant. The mechanism of action of anhydrous citric acid is as an Acidifying Activity and Calcium Chelating Activity. The physiologic effect of anhydrous citric acid is by means of Decreased Coagulation Factor Activity. Anhydrous Citric Acid is a tricarboxylic acid found in citrus fruits. Citric acid is used as an excipient in pharmaceutical preparations due to its antioxidant properties. It maintains stability of active ingredients and is used as a preservative. It is also used as an acidulant to control pH and acts as an anticoagulant by chelating calcium in blood. A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability. See also: Citric Acid Monohydrate (related). Citrate, also known as anhydrous citric acid or 2-hydroxy-1,2,3-propanetricarboxylic acid, belongs to tricarboxylic acids and derivatives class of compounds. Those are carboxylic acids containing exactly three carboxyl groups. Citrate is soluble (in water) and a weakly acidic compound (based on its pKa). Citrate can be found in a number of food items such as ucuhuba, loquat, bayberry, and longan, which makes citrate a potential biomarker for the consumption of these food products. Citrate can be found primarily in most biofluids, including saliva, sweat, feces, and blood, as well as throughout all human tissues. Citrate exists in all living species, ranging from bacteria to humans. In humans, citrate is involved in several metabolic pathways, some of which include the oncogenic action of succinate, the oncogenic action of fumarate, the oncogenic action of 2-hydroxyglutarate, and congenital lactic acidosis. Citrate is also involved in several metabolic disorders, some of which include 2-ketoglutarate dehydrogenase complex deficiency, pyruvate dehydrogenase deficiency (E2), fumarase deficiency, and glutaminolysis and cancer. Moreover, citrate is found to be associated with lung Cancer, tyrosinemia I, maple syrup urine disease, and propionic acidemia. A citrate is a derivative of citric acid; that is, the salts, esters, and the polyatomic anion found in solution. An example of the former, a salt is trisodium citrate; an ester is triethyl citrate. When part of a salt, the formula of the citrate ion is written as C6H5O73− or C3H5O(COO)33− . A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. Citric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=77-92-9 (retrieved 2024-07-01) (CAS RN: 77-92-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3]. Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3].
Noreugenin
Noreugenin is a member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It is a conjugate acid of a noreugenin(1-). Noreugenin is a natural product found in Crossosoma bigelovii, Schumanniophyton magnificum, and other organisms with data available. Noreugenin, also known as 5,7-dihydroxy-2-methyl-4h-1-benzopyran-4-one, is a member of the class of compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Noreugenin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Noreugenin can be found in carrot and wild carrot, which makes noreugenin a potential biomarker for the consumption of these food products. Noreugenin, 5,7-dihydroxy-2-methyl-4H-chromen-4-one, is a new chromone from Aloe arborescens. (Amaryllidaceae)[1].
Isocitric acid
Isocitric acid, also known as isocitrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Isocitric acid is a TCA (tricarboxylic acid) cycle intermediate. It is a structural isomer of citric acid and is formed from citrate with the help of the enzyme aconitase. More specifically, Isocitric acid is synthesized from citric acid via the intermediate cis-aconitic acid by the enzyme aconitase (aconitate hydratase). Isocitrate is acted upon by isocitrate dehydrogenase (IDH) to form alpha-ketoglutarate. This is a two-step process, which involves oxidation of isocitrate to oxalosuccinate (a ketone), followed by the decarboxylation of the carboxyl group beta to the ketone, forming alpha-ketoglutarate. In humans, IDH exists in three isoforms: IDH3 catalyzes the third step of the citric acid cycle while converting NAD+ to NADH in the mitochondria. The isoforms IDH1 and IDH2 catalyze the same reaction outside the context of the citric acid cycle and use NADP+ as a cofactor instead of NAD+. They localize to the cytosol as well as the mitochondrion and peroxisome. Isocitric acid exists in all living species, ranging from bacteria to plants to humans. Isocitric acid is a minor organic acid found in most fruit juices, especially in blackberries, youngberries, and boyberries, and in vegetables, especially in carrots. The determination of D-isocitric acid has become of importance in the analysis of fruit juices for the detection of illegal additives (adulteration). Since the quantities of citric and isocitric acids are correlated in fruit juices, a high ratio of citric to isocitric acid can indicate the addition of citric acid as an alduterant. In authentic orange juice, for example, the ratio of citric acid to D-isocitric acid is usually less than 130. Isocitric acid is mostly used in the food industry (food additive) as a food acidulant. The citrate oxidation to isocitrate is catalyzed by the enzyme aconitase. Human prostatic secretion is remarkably rich in citric acid and low aconitase activity will therefore play a significant role in enabling accumulation of high citrate levels (PubMed ID 8115279) [HMDB]. Isocitric acid is found in many foods, some of which are wild carrot, redcurrant, carrot, and soursop. [Spectral] Isocitrate (exact mass = 192.027) and CDP (exact mass = 403.01818) 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. Isocitric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=320-77-4 (retrieved 2024-07-01) (CAS RN: 320-77-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Isocitric acid is an endogenous metabolite present in Saliva and Cellular_Cytoplasm that can be used for the research of Alzheimer's Disease, Lewy Body Dementia and Anoxia[1][2][3]. Isocitric acid is an endogenous metabolite present in Saliva and Cellular_Cytoplasm that can be used for the research of Alzheimer's Disease, Lewy Body Dementia and Anoxia[1][2][3].
Diketogulonic acid
Diketogulonic acid (DKG) is a metabolite of the degradation of vitamin C, the nonenzymatic hydrolysis-product of dehydroascorbate. Dehydroascorbate can be reduced back to ascorbate or hydrolyzed to DKG; the latter reaction is irreversible and DKG is devoid of antiscorbutic activity. The degradation pathway of vitamin C continues to produce l-erythrulose and oxalate as final products. DKG appears in human urine and represents approximately 20\\% of the vitamin C by-products (oxalate being approximately 44\\% and dehydroascorbate 20\\%). A major catabolic event in man is the cleavage of the molecule (presumably a spontaneous cleavage of DKG) between C2 and C3, with little if any decarboxylation. The oxalate formed in this way may contribute to the formation of kidney stones in susceptible individuals. However, the association between ascorbate supplementation and increased risk of kidney stone formation remains a matter of controversy. (PMID: 16698813, 17222174)
Methylenedioxycinnamic acid
(E)-3,4-(Methylenedioxy)cinnamic acid is a cinnamic acid derivative obtained from the stem bark of Brombya platynema[1]. 3,4-Methylenedioxycinnamic acid is an inhibitor of the phenylpropanoid enzyme 4-hydroxycinnamoyl-CoA ligase. 3,4-Methylenedioxycinnamic acid increases the formation of soluble phenolics in particular of vanillic acid[1].
D-galactaro-1,5-lactone
An aldarolactone formed via intramolecular cyclocondensation of galactaric acid.
D-Glucaro-1,4-lactone
D-glucaro-1,4-lactone belongs to the family of Pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
monodechloroaminopyrrolnitrin
C10H9ClN2 (192.04542239999998)
A member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3.
D-threo-Isocitric acid
D-threo-Isocitric acid, also known as isocitrate or isocitrIC ACID, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. D-threo-Isocitric acid exists in all living species, ranging from bacteria to humans. D-threo-Isocitric acid has been detected, but not quantified in several different foods, such as citrus, fruits, common beans, green beans, and yellow wax beans. Found in fruit juices. Occurs in blackberry
2,3-Diketo-L-gulonate
2,3-Diketo-L-gulonate is an intermediate in Ascorbate and aldarate metabolism. 2,3-Diketo-L-gulonate is produced from Dehydroascorbate and then converted to L-Xylonate via the enzyme Lyases (EC 4.1.1.-). [HMDB] 2,3-Diketo-L-gulonate is an intermediate in Ascorbate and aldarate metabolism. 2,3-Diketo-L-gulonate is produced from Dehydroascorbate and then converted to L-Xylonate via the enzyme Lyases (EC 4.1.1.-). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
(1R,2R)-Isocitric acid
(1R,2R)-Isocitric acid is found in citrus. (1R,2R)-Isocitric acid is found in lemon juice. Found in lemon juice
8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one is a hydroxycoumarin. 8-Hydroxy-7-methoxycoumarin is a natural product found in Ayapana triplinervis, Artemisia dracunculoides, and other organisms with data available. 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one is found in green vegetables. 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one is from Artemisia dracunculoides (Russian tarragon
5,7-Dihydroxy-4-methylcoumarin
5,7-Dihydroxy-4-methylcoumarin is a coumarin derivative from Mexican tarragon. 5,7-Dihydroxy-4-methylcoumarin possesses antifungal and antibacterial activities[1]. 5,7-Dihydroxy-4-methylcoumarin is a coumarin derivative from Mexican tarragon. 5,7-Dihydroxy-4-methylcoumarin possesses antifungal and antibacterial activities[1].
4-Methylesculetin
4-Methylesculetin is an orally active natural coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity and reduces IL-6 level[1]. 4-Methylesculetin is an orally active natural coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity and reduces IL-6 level[1].
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone is found in herbs and spices. (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone is a minor constituent of the roots of Chamaemelum nobile (Roman chamomile). Minor constituent of the roots of Chamaemelum nobile (Roman chamomile). (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone is found in tea and herbs and spices.
N-Nitrosothialdine
C6H12N2OS2 (192.03910219999997)
N-Nitrosothialdine is a potential dietary carcinogen
2,3-diketogulonate
2,3-diketogulonate is also known as 2,3-dioxo-L-Gulonic. 2,3-diketogulonate is considered to be soluble (in water) and acidic
S-Nitroso-N-acetylcysteine
C5H8N2O4S (192.02047679999998)
4-Hydroxy-5-phenyl-1,3-dihydroimidazole-2-thione
dehydroascorbate (bicyclic form)
Dehydroascorbate (bicyclic form) is a member of the class of compounds known as isosorbides. Isosorbides are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. Dehydroascorbate (bicyclic form) is soluble (in water) and a very weakly acidic compound (based on its pKa). Dehydroascorbate (bicyclic form) can be found in a number of food items such as white lupine, grass pea, broccoli, and endive, which makes dehydroascorbate (bicyclic form) a potential biomarker for the consumption of these food products.
Citric Acid
A - Alimentary tract and metabolism > A09 - Digestives, incl. enzymes > A09A - Digestives, incl. enzymes > A09AB - Acid preparations D064449 - Sequestering Agents > D002614 - Chelating Agents > D065096 - Calcium Chelating Agents D006401 - Hematologic Agents > D000925 - Anticoagulants C26170 - Protective Agent > C275 - Antioxidant COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3]. Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3].
AI3-23192
5,7-dihydroxy-4-methyl coumarin is a yellow powder. Fluoresces blue. Absorbs ultraviolet light. (NTP, 1992) 5,7-Dihydroxy-4-methylcoumarin is a hydroxycoumarin. 5,7-Dihydroxy-4-methylcoumarin is a coumarin derivative from Mexican tarragon. 5,7-Dihydroxy-4-methylcoumarin possesses antifungal and antibacterial activities[1]. 5,7-Dihydroxy-4-methylcoumarin is a coumarin derivative from Mexican tarragon. 5,7-Dihydroxy-4-methylcoumarin possesses antifungal and antibacterial activities[1].
7,8-DHMC
7,8-dihydroxy-4-methyl-1-benzopyran-2-one is a hydroxycoumarin. 4-Methyldaphnetin is a precursor in the synthesis of derivatives of 4-methyl coumarin. 4-Methyldaphnetin has potent, selective anti-proliferative and apoptosis-inducing effects on several cancer cell lines. 4-Methyldaphnetin possesses radical scavenging property and strongly inhibits membrane lipid peroxidation[1][2][3]. 4-Methyldaphnetin is a precursor in the synthesis of derivatives of 4-methyl coumarin. 4-Methyldaphnetin has potent, selective anti-proliferative and apoptosis-inducing effects on several cancer cell lines. 4-Methyldaphnetin possesses radical scavenging property and strongly inhibits membrane lipid peroxidation[1][2][3].
AI3-18220
6,7-dihydroxy-4-methylcoumarin is a hydroxycoumarin that is 4-methylcuomarin which is substituted by hydroxy groups at positions 3 and 4. A hyaluronan synthesis inhibitor. It has also been used as a fluorescent sensor to monitor the consumption of a boronic acid in Suzuki coupling reactions; fluorescence is readily detectable by the naked eye using a standard 365 nm UV lamp. It has a role as a hyaluronan synthesis inhibitor, an antioxidant and an anti-inflammatory agent. 4-Methylesculetin is an orally active natural coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity and reduces IL-6 level[1]. 4-Methylesculetin is an orally active natural coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity and reduces IL-6 level[1].
5-(Thienyl-(2))-penten-(2)-in-(4)-saeure-methylester|5--penten-(2)-in-(4)-saeure-methylester|methyl (E)-5-(2-thienyl)-2-penten-4-ynoate|Methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate|methyl-trans-5-(2-thienyl)pent-4-in-2-enoate|trans-5-Thienyl-(2)-penten-(2)-in-(4)-saeure-(1)-methylester
(E)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
3-(2-chloro-1,1,2-trifluoro-ethoxy)-propan-1-ol
C5H8ClF3O2 (192.01648939999998)
6-Chloro-4,5-dihydroxy-2-(hydroxymethyl)-2-cyclohexene-1-one
Pisonin F
A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata.
2-Decene-4,6-diynedioic acid, 9CI|2-Decene-4,6-diynedioic acid, 9CI-(E)-form|Decen-2trans-diin-4,6-disaeure-1,10|trans-Decen-2-diin-4,6-dicarbonsaeure-1,10
4,7-Dihydroxy-5-methylcoumarin
A hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5.
Scopoletin
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.636 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.637 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.629 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.631 IPB_RECORD: 1582; CONFIDENCE confident structure Scopoletin is an inhibitor of acetylcholinesterase (AChE). Scopoletin is an inhibitor of acetylcholinesterase (AChE).
Citrate
Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3]. Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3].
isocitric acid
A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. Isocitric acid is an endogenous metabolite present in Saliva and Cellular_Cytoplasm that can be used for the research of Alzheimer's Disease, Lewy Body Dementia and Anoxia[1][2][3]. Isocitric acid is an endogenous metabolite present in Saliva and Cellular_Cytoplasm that can be used for the research of Alzheimer's Disease, Lewy Body Dementia and Anoxia[1][2][3].
Citric Acid
Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3]. Citric acid is a natural preservative and food tartness enhancer. Citric acid induces apoptosis and cell cycle arrest at G2/M phase and S phase in HaCaT cells. Citric acid cause oxidative damage of the liver by means of the decrease of antioxidative enzyme activities. Citric acid causes renal toxicity in mice[1][2][3].
Citric acid (Not validated, isomer of 228)
Annotation level-2
Citric acid (Not validated, isomer of 227)
Annotation level-2
4-Methyldaphnetin
4-Methyldaphnetin is a precursor in the synthesis of derivatives of 4-methyl coumarin. 4-Methyldaphnetin has potent, selective anti-proliferative and apoptosis-inducing effects on several cancer cell lines. 4-Methyldaphnetin possesses radical scavenging property and strongly inhibits membrane lipid peroxidation[1][2][3]. 4-Methyldaphnetin is a precursor in the synthesis of derivatives of 4-methyl coumarin. 4-Methyldaphnetin has potent, selective anti-proliferative and apoptosis-inducing effects on several cancer cell lines. 4-Methyldaphnetin possesses radical scavenging property and strongly inhibits membrane lipid peroxidation[1][2][3].
4-Methylesculetin
4-Methylesculetin is an orally active natural coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity and reduces IL-6 level[1]. 4-Methylesculetin is an orally active natural coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity and reduces IL-6 level[1].
1-Propene, 1,3,3,3-tetrafluoro-2-(fluoromethoxy)-1-methoxy-, (Z)- (Compound C)
1-Propene, 1,3,3,3-tetrafluoro-2-(fluoromethoxy)-1-methoxy-, (E)-
1-Propene, 1,1,3,3-tetrafluoro-2-(fluoromethoxy)-3-methoxy-
5,7-Dihydroxy-4-methylcoumarin
5,7-Dihydroxy-4-methylcoumarin is a coumarin derivative from Mexican tarragon. 5,7-Dihydroxy-4-methylcoumarin possesses antifungal and antibacterial activities[1]. 5,7-Dihydroxy-4-methylcoumarin is a coumarin derivative from Mexican tarragon. 5,7-Dihydroxy-4-methylcoumarin possesses antifungal and antibacterial activities[1].
(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
FA 6:2;O5
4-(4-chlorophenyl)-5-methyl-1H-imidazole
C10H9ClN2 (192.04542239999998)
1-[4-(Chloromethyl)phenyl]-1H-pyrazole
C10H9ClN2 (192.04542239999998)
(4-chloronaphthalen-1-yl)hydrazine,hydrochloride
C10H9ClN2 (192.04542239999998)
2-AMINO-2-(5-FLUOROPYRIDIN-2-YL)ETHANOL HYDROCHLORIDE
C7H10ClFN2O (192.04656519999997)
C-(6-Chloro-5-Methyl-pyridin-3-yl)-Methylamine
C7H10Cl2N2 (192.02210000000002)
4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
4-FORMYL-1,5-DIMETHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE
4-(CHLOROMETHYL)-1-PHENYL-1H-PYRAZOLE
C10H9ClN2 (192.04542239999998)
1H-2-Benzopyran-3-carboxylicacid, 3,4-dihydro-1-oxo-
4-(4-Chlorophenyl)-3-methyl-1H-pyrazole
C10H9ClN2 (192.04542239999998)
formaldehyde,1,3,5-triazine-2,4,6-triamine,hydrochloride
5-chloro-3-methyl-1-phenylpyrazole
C10H9ClN2 (192.04542239999998)
N,N-DIMETHYL-N-[4-(PIPERAZIN-1-YLMETHYL)PHENYL]-AMINE
1-(4-(Chloromethyl)phenyl)-1H-imidazole
C10H9ClN2 (192.04542239999998)
2-amino-N-(2,2,2-trifluoroethyl)acetamide hydrochloride
1H-Benzimidazole-5-carboxylicacid,2,3-dihydro-7-methyl-2-oxo-(9CI)
4-pyridin-1-ium-1-ylpyridine,chloride
C10H9ClN2 (192.04542239999998)
(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide
2-CHLORO-4-METHYLPHENYLHYDRAZINEHYDROCHLORIDE
C7H10Cl2N2 (192.02210000000002)
5-(1-Methyl-2-pyrrolyl)isoxazole-3-carboxylic Acid
4-CHLORO-3-METHYLBENZENE-1,2-DIAMINE HYDROCHLORIDE
C7H10Cl2N2 (192.02210000000002)
(4-CHLORO-3-METHYL-PHENYL)-HYDRAZINE HYDROCHLORIDE
C7H10Cl2N2 (192.02210000000002)
2-Chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
C10H9ClN2 (192.04542239999998)
1-BENZYL-PYRROLIDINE-2-CARBOXYLICACIDHYDROCHLORIDE
2-(Chloromethyl)-4-methylquinazoline
C10H9ClN2 (192.04542239999998)
3-Trifluoromethyl-4,5,6,7-tetrahydro-isoxazolo[4,3-c]pyridine
2-AMINO-4,5,6,7-TETRAHYDRO-7-OXOBENZO[B]THIOPHENE-3-CARBONITRILE
5-chloro-1-methyl-2-phenylimidazole
C10H9ClN2 (192.04542239999998)
2-Fluoro-4-methoxyphenylhydrazine hydrochloride
C7H10ClFN2O (192.04656519999997)
2,3-dihydro-1H-pyrrolo[3,4-c]pyridine dihydrochloride
C7H10Cl2N2 (192.02210000000002)
4-METHYL-5-PYRIDIN-3-YL-4H-[1,2,4]TRIAZOLE-3-THIOL
1H-Benzimidazole,2-(chloromethyl)-1-ethenyl-(9CI)
C10H9ClN2 (192.04542239999998)
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-2-cyclopropyl-
C10H9ClN2 (192.04542239999998)
2-Fluoro-5-methoxyphenylhydrazine hydrochloride
C7H10ClFN2O (192.04656519999997)
1-(6-chloropyridin-3-yl)cyclobutane-1-carbonitrile
C10H9ClN2 (192.04542239999998)
Propanoic acid,3-[(2-methoxy-2-oxoethyl)thio]-, methyl ester
7-Chloro-2,4-dimethyl-[1,8]naphthyridine
C10H9ClN2 (192.04542239999998)
5-Chloro-2-cyclopropyl-1H-benzimidazole
C10H9ClN2 (192.04542239999998)
4-AMINO-6-CHLORO-2-METHYLQUINOLINE
C10H9ClN2 (192.04542239999998)
4-AMINO-8-CHLORO-2-METHYLQUINOLINE
C10H9ClN2 (192.04542239999998)
1,2,3,5-Tetrahydro-8-thia-5,7-diaza-cyclopenta[a]indene-4-one
(2-Chloro-4-methylphenyl)hydrazine
C7H10Cl2N2 (192.02210000000002)
4-chloro-5-chloromethyl-3-ethyl-1-methyl-1H-pyrazole
C7H10Cl2N2 (192.02210000000002)
1-(4-Chlorophenyl)-3-methyl-1H-pyrazole
C10H9ClN2 (192.04542239999998)
1H-Benzimidazole,5-chloro-2-(1-methylethenyl)-(9CI)
C10H9ClN2 (192.04542239999998)
2-(Chloromethyl)-3-methylquinoxaline
C10H9ClN2 (192.04542239999998)
4-(2-Chlorophenyl)-3-methyl-1H-pyrazole
C10H9ClN2 (192.04542239999998)
7-Chloro-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
1H-Benzimidazole,1-(2-chloro-2-propenyl)-(9CI)
C10H9ClN2 (192.04542239999998)
1-(4-chloro-2-methylphenyl)hydrazine hydrochloride
C7H10Cl2N2 (192.02210000000002)
(2R,3R,4R)-2,3,4,5-tetrahydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Scopoletol
Scopoletin is an inhibitor of acetylcholinesterase (AChE). Scopoletin is an inhibitor of acetylcholinesterase (AChE).
Isoscopoletin
Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is a hydroxycoumarin and an aromatic ether. It is functionally related to an esculetin. Isoscopoletin is a natural product found in Clausena dunniana, Olea capensis, and other organisms with data available. A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. Isoscopoletin, also known as 6-hydroxy-7-methoxycoumarin or 7-methoxyesculetin, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Isoscopoletin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscopoletin can be found in coriander and eggplant, which makes isoscopoletin a potential biomarker for the consumption of these food products. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2].
3,4-Dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylic acid
2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
(4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylic acid
Citric acid-2,2,4,4-d4
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3-Amino-4,7-dihydroxycoumarin(1-)
An organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;hydrate
(4R,5S)-2,4-dihydroxy-5-(hydroxymethyl)-3-oxooxolane-2-carboxylic acid
2-Oxo-2-(1-oxo-2,4,6-cycloheptatrien-2-yl)acetic acid methyl ester
Noreugenin
Noreugenin is a member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It is a conjugate acid of a noreugenin(1-). Noreugenin is a natural product found in Crossosoma bigelovii, Schumanniophyton magnificum, and other organisms with data available. A member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. Noreugenin, 5,7-dihydroxy-2-methyl-4H-chromen-4-one, is a new chromone from Aloe arborescens. (Amaryllidaceae)[1].
3,4-Methylenedioxycinnamic acid
(E)-3,4-(Methylenedioxy)cinnamic acid is a cinnamic acid derivative obtained from the stem bark of Brombya platynema[1]. 3,4-Methylenedioxycinnamic acid is an inhibitor of the phenylpropanoid enzyme 4-hydroxycinnamoyl-CoA ligase. 3,4-Methylenedioxycinnamic acid increases the formation of soluble phenolics in particular of vanillic acid[1].
2,3-Diketogulonic Acid
A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups.
Isocitric acid
Isocitric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=320-77-4 (retrieved 2024-07-01) (CAS RN: 320-77-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Isocitric acid is an endogenous metabolite present in Saliva and Cellular_Cytoplasm that can be used for the research of Alzheimer's Disease, Lewy Body Dementia and Anoxia[1][2][3]. Isocitric acid is an endogenous metabolite present in Saliva and Cellular_Cytoplasm that can be used for the research of Alzheimer's Disease, Lewy Body Dementia and Anoxia[1][2][3].
(4s,5s,6r)-4-chloro-5,6-dihydroxy-3-methoxycyclohex-2-en-1-one
7-hydroxy-5-methoxy-chromone
{"Ingredient_id": "HBIN013245","Ingredient_name": "7-hydroxy-5-methoxy-chromone","Alias": "NA","Ingredient_formula": "C10H8O4","Ingredient_Smile": "COC1=CC(=CC2=C1C(=O)C=CO2)O","Ingredient_weight": "192.17 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40202","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "129848159","DrugBank_id": "NA"}
β-methylaesculetin
{"Ingredient_id": "HBIN018191","Ingredient_name": "\u03b2-methylaesculetin","Alias": "NA","Ingredient_formula": "C10H8O4","Ingredient_Smile": "COC1=C(C=C2C(=C1)C=CC(=O)O2)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14115","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}