Exact Mass: 146.0155
Exact Mass Matches: 146.0155
Found 500 metabolites which its exact mass value is equals to given mass value 146.0155,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Coumarin
Coumarin appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992) Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite. Coumarin is a natural product found in Eupatorium cannabinum, Eupatorium japonicum, and other organisms with data available. Coumarin is o hydroxycinnamic acid. Pleasant smelling compound found in many plants and released on wilting. Has anticoagulant activity by competing with Vitamin K. Coumarin is a chemical compound/poison found in many plants, notably in high concentration in the tonka bean, woodruff, and bison grass. It has a sweet scent, readily recognised as the scent of newly-mown hay. It has clinical value as the precursor for several anticoagulants, notably warfarin. --Wikipedia. Coumarins, as a class, are comprised of numerous naturally occurring benzo-alpha-pyrone compounds with important and diverse physiological activities. The parent compound, coumarin, occurs naturally in many plants, natural spices, and foods such as tonka bean, cassia (bastard cinnamon or Chinese cinnamon), cinnamon, melilot (sweet clover), green tea, peppermint, celery, bilberry, lavender, honey (derived both from sweet clover and lavender), and carrots, as well as in beer, tobacco, wine, and other foodstuffs. Coumarin concentrations in these plants, spices, and foods range from <1 mg/kg in celery, 7000 mg/kg in cinnamon, and up to 87,000 mg/kg in cassia. An estimate of human exposure to coumarin from the diet has been calculated to be 0.02 mg/kg/day. Coumarin is used as an additive in perfumes and fragranced consumer products at concentrations ranging from <0.5\\\\% to 6.4\\\\% in fine fragrances to <0.01\\\\% in detergents. An estimate for systemic exposure of humans from the use of fragranced cosmetic products is 0.04 mg/kg BW/day, assuming complete dermal penetration. The use of coumarin as a food additive was banned by the FDA in 1954 based on reports of hepatotoxicity in rats. Due to its potential hepatotoxic effects in humans, the European Commission restricted coumarin from naturals as a direct food additive to 2 mg/kg food/day, with exceptions granting higher levels for alcoholic beverages, caramel, chewing gum, and certain traditional foods. In addition to human exposure to coumarin from dietary sources and consumer products, coumarin is also used clinically as an antineoplastic and for the treatment of lymphedema and venous insufficiency. Exposure ranges from 11 mg/day for consumption of natural food ingredients to 7 g/day following clinical administration. Although adverse effects in humans following coumarin exposure are rare, and only associated with clinical doses, recent evidence indicates coumarin causes liver tumors in rats and mice and Clara cell toxicity and lung tumors in mice. The multiple effects as well as the ongoing human exposure to coumarin have resulted in a significant research effort focused on understanding the mechanism of coumarin induced toxicity/carcinogenicity and its human relevance. These investigations have revealed significant species differences in coumarin metabolism and toxicity such that the mechanism of coumarin induced effects in rodents, and the relevance of these findings for the safety assessment of coumarin exposure in humans are now better understood. In October 2004, the European Food Safety Authority (EFSA, 2004) reviewed coumarin to establish a tolerable daily intake (TDI) in foods. EFSA issued an opinion indicating that coumarin is not genotoxic, and that a threshold approach to safety assessment was most appropriate. EFSA recommended a TDI of 0 to 0.1 mg/kg BW/day. Including dietary contributions, the total human exposure is estimated to be 0.06 mg/kg/day. As a pharmaceutical, coumarin has been used in diverse applications with a wide variety of dosing regimens. Unlike coumadin and ... Coumarin belongs to the class of chemicals known as chromenones. Specifically it is a chromenone having the keto group located at the 2-position. A chromenone is a benzene molecule with two adjacent hydrogen atoms replaced by a lactone-like chain forming a second six-membered heterocycle that shares two carbons with the benzene ring. Coumarin is also described as a benzopyrone and is considered as a lactone. Coumarin is a colorless crystalline solid with a bitter taste and sweet odor resembling the scent of vanilla or the scent of newly-mowed or recently cut hay. It is a chemical poison found in many plants where it may serve as a chemical defense against predators. Coumarin occurs naturally in many plants and foods such as the tonka bean, woodruff, bison grass, cassia (bastard cinnamon or Chinese cinnamon), cinnamon, melilot (sweet clover), green tea, peppermint, celery, bilberry, lavender, honey (derived both from sweet clover and lavender), and carrots, as well as in beer, tobacco, wine, and other foodstuffs. Coumarin concentrations in these plants, spices, and foods range from <1 mg/kg in celery, to 7000 mg/kg in cinnamon, and up to 87,000 mg/kg in cassia. An estimate of human exposure to coumarin from the diet has been calculated to be 0.02 mg/kg/day. Coumarin is used as an additive in perfumes and fragranced consumer products at concentrations ranging from <0.5\\\\% To 6.4\\\\% In fine fragrances to <0.01\\\\% In detergents. An estimate for systemic exposure of humans from the use of fragranced cosmetic products is 0.04 mg/kg BW/day, assuming complete dermal penetration. The use of coumarin as a food additive was banned by the FDA in 1954 based on reports of hepatotoxicity in rats. It has clinical value as the precursor for several anticoagulants, notably warfarin. Coumarins, as a class, are comprised of numerous naturally occurring benzo-alpha-pyrone compounds with important and diverse physiological activities. Due to its potential hepatotoxic effects in humans, the European Commission restricted coumarin from naturals as a direct food additive to 2 mg/kg food/day, with exceptions granting higher levels for alcoholic beverages, caramel, chewing gum, and certain traditional foods. In addition to human exposure to coumarin from dietary sources and consumer products, coumarin is also used clinically as an antineoplastic and for the treatment of lymphedema and venous insufficiency. Exposure ranges from 11 mg/day for consumption of natural food ingredients to 7 g/day following clinical administration. Although adverse effects in humans following coumarin exposure are rare, and only associated with clinical doses, recent evidence indicates coumarin causes liver tumors in rats and mice and Clara cell toxicity and lung tumors in mice. The multiple effects as well as the ongoing human exposure to coumarin have resulted in a significant research effort focused on understanding the mechanism of coumarin induced toxicity/carcinogenicity and its human relevance. These investigations have revealed significant species differences in coumarin metabolism and toxicity such that the mechanism of coumarin induced effects in rodents, and the relevance of these findings for the safety assessment of coumarin exposure in humans are now better understood. In October 2004, the European Food Safety Authority (EFSA, 2004) reviewed coumarin to establish a tolerable daily intake (TDI) in foods. EFSA issued an opinion indicating that coumarin is not genotoxic, and that a threshold approach to safety assessment was most appropriate. EFSA recommended a TDI of 0 to 0.1 Mg/kg BW/day. Including dietary contributions, the total human exposure is estimated to be 0.06 Mg/kg/day. As a pharmaceutical, coumarin has been used in diverse applications with a wide variety of dosing regimens. Unlike coumadin and other coumarin derivatives, coumarin has no anti-coagulant activity. However, at low doses (typically 7 to 10 mg/day), coumarin has been used as a venotonic to promote... C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent A chromenone having the keto group located at the 2-position. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS [Raw Data] CB013_Coumarin_pos_20eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_30eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_10eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_50eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_40eV_CB000008.txt Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
Di-2-propenyl disulfide, 9CI
Di-2-propenyl disulfide, also known as allyl disulfide or 3,3-disulfanediylbis(prop-1-ene), belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl disulfide is possibly neutral. An organic disulfide where the organic group specified is allyl. Di-2-propenyl disulfide has been detected, but not quantified, in soft-necked garlics. This could make di-2-propenyl disulfide a potential biomarker for the consumption of these foods. 1,2-(2-propenyl)-disulfane, also known as allyl disulfide or 3,3-disulfanediylbis(prop-1-ene), is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 1,2-(2-propenyl)-disulfane can be found in soft-necked garlic, which makes 1,2-(2-propenyl)-disulfane a potential biomarker for the consumption of this food product. Diallyl disulfide is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite. Diallyl disulfide is a natural product found in Allium vineale, Allium chinense, and other organisms with data available. An organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. D009676 - Noxae > D000988 - Antispermatogenic Agents > D013089 - Spermatocidal Agents D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D020011 - Protective Agents > D016587 - Antimutagenic Agents D000970 - Antineoplastic Agents Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1]. Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1].
Oxoglutaric acid
Oxoglutaric acid, also known as alpha-ketoglutarate, alpha-ketoglutaric acid, AKG, or 2-oxoglutaric acid, is classified as a gamma-keto acid or a gamma-keto acid derivative. gamma-Keto acids are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. alpha-Ketoglutarate is considered to be soluble (in water) and acidic. alpha-Ketoglutarate is a key molecule in the TCA cycle, playing a fundamental role in determining the overall rate of this important metabolic process (PMID: 26759695). In the TCA cycle, AKG is decarboxylated to succinyl-CoA and carbon dioxide by AKG dehydrogenase, which functions as a key control point of the TCA cycle. Additionally, AKG can be generated from isocitrate by oxidative decarboxylation catalyzed by the enzyme known as isocitrate dehydrogenase (IDH). In addition to these routes of production, AKG can be produced from glutamate by oxidative deamination via glutamate dehydrogenase, and as a product of pyridoxal phosphate-dependent transamination reactions (mediated by branched-chain amino acid transaminases) in which glutamate is a common amino donor. AKG is a nitrogen scavenger and a source of glutamate and glutamine that stimulates protein synthesis and inhibits protein degradation in muscles. In particular, AKG can decrease protein catabolism and increase protein synthesis to enhance bone tissue formation in skeletal muscles (PMID: 26759695). Interestingly, enteric feeding of AKG supplements can significantly increase circulating plasma levels of hormones such as insulin, growth hormone, and insulin-like growth factor-1 (PMID: 26759695). It has recently been shown that AKG can extend the lifespan of adult C. elegans by inhibiting ATP synthase and TOR (PMID: 24828042). In combination with molecular oxygen, alpha-ketoglutarate is required for the hydroxylation of proline to hydroxyproline in the production of type I collagen. A recent study has shown that alpha-ketoglutarate promotes TH1 differentiation along with the depletion of glutamine thereby favouring Treg (regulatory T-cell) differentiation (PMID: 26420908). alpha-Ketoglutarate has been found to be associated with fumarase deficiency, 2-ketoglutarate dehydrogenase complex deficiency, and D-2-hydroxyglutaric aciduria, which are all inborn errors of metabolism (PMID: 8338207). Oxoglutaric acid has been found to be a metabolite produced by Corynebacterium and yeast (PMID: 27872963) (YMDB). [Spectral] 2-Oxoglutarate (exact mass = 146.02152) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 2-Oxoglutarate (exact mass = 146.02152) and (S)-Malate (exact mass = 134.02152) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Flavouring ingredient
Adipic acid
Adipic acid is an important inudstrial dicarboxylic acid with about 2.5 billion kilograms produced per year. It is used mainly in the production of nylon. It occurs relatively rarely in nature. It has a tart taste and is also used as an additive and gelling agent in jello or gelatins. It is also used in some calcium carbonate antacids to make them tart. Adipic acid has also been incorporated into controlled-release formulation matrix tablets to obtain pH-independent release for both weakly basic and weakly acidic drugs. Adipic acid in the urine and in the blood is typically exogenous in origin and is a good biomarker of jello consumption. In fact, a condition known as adipic aciduria is actually an artifact of jello consumption (PMID: 1779643). However, certain disorders (such as diabetes and glutaric aciduria type I.) can lead to elevated levels of adipic acid snd other dicarboxcylic acids (such as suberic acid) in urine (PMID: 17520433; PMID: 6778884). Moreover, adipic acid is also found to be associated with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, and medium Chain acyl-CoA dehydrogenase deficiency, which are inborn errors of metabolism. Adipic acid is also microbial metabolite found in Escherichia. Constituent of beet juice, pork fat, guava fruit (Psidium guajava), papaya (Carica papaya) and raspberry (Rubus idaeus). Food acidulant Adipic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=124-04-9 (retrieved 2024-07-16) (CAS RN: 124-04-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Adipic acid is found to be associated with HMG-CoA lyase deficiency, carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, and medium Chain acyl-CoA dehydrogenase deficiency, which are inborn errors of metabolism.
2-dehydropantoate
2-dehydropantoic acid, also known as ketopantoate, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-dehydropantoic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 2-dehydropantoic acid can be found in a number of food items such as radish (variety), red algae, cherimoya, and avocado, which makes 2-dehydropantoic acid a potential biomarker for the consumption of these food products. 2-dehydropantoic acid exists in E.coli (prokaryote) and yeast (eukaryote).
3-Hydroxy-3-methyl-2-oxopentanoic acid
A 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid.
4-Hydroxy-2-oxohexanoic acid
A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively.
(Z)-2-CHLORO-2-BUTENE
An imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3.
(S)-2-Aceto-2-hydroxybutanoic acid
(S)-2-Aceto-2-hydroxybutanoic acid is an intermediate in branched chain amino acid metabolism. It is converted from 2-oxobutanoate or 2-hydoxyethyl ThPP via acetolactate synthase. [HMDB] (S)-2-Aceto-2-hydroxybutanoic acid is an intermediate in branched chain amino acid metabolism. It is converted from 2-oxobutanoate or 2-hydoxyethyl ThPP via acetolactate synthase.
Isosorbide
C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics
4-quinazolinol
1H-quinazolin-4-one is a member of quinazolines. 4-Hydroxyquinazoline is a natural product found in Hydrangea febrifuga, Streptomyces, and other organisms with data available. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 4(3H)-Quinazolinone is a building block in chemical synthesis. Biologically active nitrogen heterocyclic compounds. Possesses a wide spectrum of biological properties like antibacterial, antifungal, anticonvulsant, anti-inflammatory, anti-HIV, anticancerous and analgesic activities[1][2]. 4(3H)-Quinazolinone is a building block in chemical synthesis. Biologically active nitrogen heterocyclic compounds. Possesses a wide spectrum of biological properties like antibacterial, antifungal, anticonvulsant, anti-inflammatory, anti-HIV, anticancerous and analgesic activities[1][2].
2,2-Dimethylsuccinic acid
2,2-dimethylsuccinic acid is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid. 2,2-Dimethylsuccinic acid, also known as 2,2-dimethylbutanedioate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2,2-Dimethylsuccinic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,2-Dimethylsuccinic acid has been identified in urine samples from children investigated for a possible inherited metabolic disease (PMID 2134344), and in children fed elemental or protein-hydrolysate formulas that use Octanylsuccinic acid-modified cornstarch as an emulsifying agent (PMID 1805153) [HMDB] 2,2-Dimethylsuccinic acid belongs to the class of organic compounds known as methyl-branched fatty acids.
2-Methylglutaric acid
2-Methylglutaric acid, also known as alpha-methylglutarate or 2-methylpentanedioate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2-Methylglutaric acid is also classified as an alpha,omega-dicarboxylic acid. It is glutaric acid substituted at position 2 by a methyl group. 2-Methylglutaric acid arises from the microbial metabolism of the isoprenoid alkaloid pristane (PMID: 4327007; PMID: 20143352). 2-Methylglutaric acid is an organic acid normally found in human urine, in healthy adults and children. 2-Methylglutaric acid is a metabolite of succinic acid, a citric acid cycle intermediate. (PMID: 2925825, 8087979, 16379391, 1688138) [HMDB] 2-Methylpentanedioic acid is a metabolite of succinic acid, a citric acid cycle intermediate.
Methylglutaric acid
Methylglutaric acid is a leucine metabolite. A large amount of methylglutaric acid is identified in urine of patients with deficiency of 3-methylglutaconyl coenzyme A hydratase (PMID 6181239). Methylglutaric acid is also found to be associated with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, another inborn error of metabolism. Methylglutaric acid is a leucine metabolite. A large amount of methylglutaric acid is identified in urine of patients with deficiency of 3-methylglutaconyl coenzyme A hydratase (PMID 6181239). [HMDB] 3-Methylglutaric acid, a leucine metabolite, is a conspicuous C6 dicarboxylic organic acid classically associated with two distinct leucine pathway enzyme deficiencies, 3-hydroxy-3-methylglutaryl CoA lyase (HMGCL) and 3-methylglutaconyl CoA hydratase (AUH)[1][2].
Dimethyl succinate
Dimethyl succinate, also known as DBE-4 or fema 2396, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Present in roasted filberts. Flavouring ingredient. Dimethyl succinate is found in nuts.
(E,E)-Di-1-propenyl disulfide
(Z,Z)-Di-1-propenyl disulfide is found in onion-family vegetables. (Z,Z)-Di-1-propenyl disulfide is a constituent of Allium species. Constituent of the essential oil of Allium subspecies (E,E)-Di-1-propenyl disulfide is found in onion-family vegetables.
(E)-1-Propenyl 2-propenyl disulfide
(e)-1-propenyl 2-propenyl disulfide is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS (e)-1-propenyl 2-propenyl disulfide can be found in soft-necked garlic, which makes (e)-1-propenyl 2-propenyl disulfide a potential biomarker for the consumption of this food product. (Z)-1-Propenyl 2-propenyl disulfide is found in onion-family vegetables. (Z)-1-Propenyl 2-propenyl disulfide is a constituent of garlic (Allium sativum).
Monomethyl glutaric acid
Monomethyl glutaric acid, also known as 4-(methoxycarbonyl)butyrate or 2-methyleneglutarate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Metabolism of dibasic esters(DBEs) by nasal respiratory and olfactory mucosae in vitro demonstrated that hydrolysis of DBEs yields mainly the monomethyl esters (monomethyl adipate, monomethyl 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite. 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite.
4-Ethoxy-4-oxobutanoic acid
4-Ethoxy-4-oxobutanoic acid belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Phenylpropiolic acid
Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It derives from a propynoic acid. Phenylpropiolic acid is one of a number of phenylpropanoid, natural products occurring in plants pathways involved in plant resistance providing building units of physical barriers against pathogen invasion, synthesizing an array of antibiotic compounds, and producing signals implicated in the mounting of plant resistance. (PMID 15199968). Phenylpropiolic acid is a cis-pyrrolidinone that has been tested as an inhibitors of type II 17beta-hydroxysteroid dehydrogenase for the treatment of osteoporosis. (PMID 16806919). Phenylpropiolic acid (C6H5CCCO2H) is formed by the action of alcoholic potash on cinnamic acid dibromide (C6H5CHBrCHBrCO2H), crystallizes in long needles or prisms which melt at 136–137 °C. When heated with water to 120 °C, it yields phenylacetylene (C6H5CCH). Chromic acid oxidizes it to benzoic acid; zinc and acetic acid reduce it to cinnamic acid, C6H5CH=CHCO2H, whilst sodium amalgam reduces it to hydrocinnamic acid, C6H5CH2CH2CO2H. Ortho-nitrophenylpropiolic acid, NO2C6H4CCCO2H, prepared by the action of alcoholic potash on ortho-nitrocinnamic acid dibromide, crystallizes in needles which decompose when heated to 155–156 °C. It is readily converted into indigo. Phenylpropiolic acid is one of a number of phenylpropanoid, natural products occurring in plants pathways involved in plant resistance providing building units of physical barriers against pathogen invasion, synthesizing an array of antibiotic compounds, and producing signals implicated in the mounting of plant resistance. (PMID 15199968) Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups. Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
3-Oxoglutaric acid
3-oxoglutaric acid or acetonedicarboxylic acid is a simple carboxylic acid, which may be used as a building block in organic chemistry. It has been found to be a microbial metabolite.
Solerol
Solerol, also known as 4,5-dihydroxyhexanoic acid lactone, is a volatile component originally identified in extracts of grape wines and numerous fruits, with aroma being among the most important factors in determining wine character and quality (PMID: 11052736 ). Solerol (4,5-dihydroxyhexanoic acid lactone) also appears to be a marker for Succinic semialdehyde dehydrogenase (SSADH) deficiency and probably arises from the reaction of succinic semialdehyde with an intermediate in the pyruvate dehydrogenase pathway (PMID: 3126356 ). SSADH is a disorder that arises from a defect in gamma-aminobutyric acid catabolism, resulting in the accumulation of gamma-hydroxybutyric acid (GHB), 2,4-dihydroxybutyric acid, adipic acid as well as elevated levels of 4,5-dihydroxyhexanoic acid, and 4,5-dihydroxyhexanoic acid lactone and causing neurological and cognitive disorders of varying severity (PMID: 3126356 ). Children with SSADH deficiency usually manifest with developmental delay, behavioral symptoms, language dysfunction, seizures, hypotonia, extrapyramidal symptoms, and ataxia (PMID: 32055132). Solerol is a volatile component identified in extracts of grape wines and numerous fruits, with aroma being among the most important factors in determining wine character and quality. (PMID: 11052736). Solerol (4,5-dihydroxyhexanoic acid lactone) also appears to be a marker for Succinic semialdehyde dehydrogenase (SSADH) deficiency and probably arises from the reaction of succinic semialdehyde with an intermediate in the pyruvate dehydrogenase pathway (PMID: 3126356). SSADH is a defect in gamma-aminobutyric acid catabolism, resulting in the accumulation of gamma-hydroxybutyric acid (GHB) and causing neurological and cognitive disorders of varying severity. [HMDB]
2-Benzofurancarboxaldehyde
2-Benzofurancarboxaldehyde is a flavouring ingredient. Flavouring ingredient
4-Mercapto-5-methyl-3(2H)-thiophenone
4-Mercapto-5-methyl-3(2H)-thiophenone is a constituent of a synthetic roast meat-like odour produced from reaction of 4-Hydroxy-5-methyl-3(2H)-furanone
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone is a component of meat aroma model systems. Component of meat aroma model systems
2-methyl-1,3-thiazolidine-2-carboxamide
2-methyl-1,3-thiazolidine-2-carboxamide is classified as an alpha amino acid or an Alpha amino acid derivative. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 2-methyl-1,3-thiazolidine-2-carboxamide is considered to be soluble (in water) and relatively neutral
Ethylidene diacetate
D001697 - Biomedical and Dental Materials > D003764 - Dental Materials
Conduritol B
D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors
(E)-2-Propenyl-1-propenyl disulfide
(e)-2-propenyl-1-propenyl disulfide is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS (e)-2-propenyl-1-propenyl disulfide can be found in soft-necked garlic, which makes (e)-2-propenyl-1-propenyl disulfide a potential biomarker for the consumption of this food product.
Methoxymalic acid
Methoxymalic acid, also known as methoxymalate, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Methoxymalic acid is soluble (in water) and an extremely strong acidic compound (based on its pKa). Methoxymalic acid can be found in oat, which makes methoxymalic acid a potential biomarker for the consumption of this food product.
2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide
2,3-dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide is a member of the class of compounds known as thiolanes. Thiolanes are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. 2,3-dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide can be found in garden onion, which makes 2,3-dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide a potential biomarker for the consumption of this food product.
Conduritol B
D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors
Methyl beta,gamma-dihydroxy-alpha-methylene butylate
4-Hydroxyquinazoline
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 4(3H)-Quinazolinone is a building block in chemical synthesis. Biologically active nitrogen heterocyclic compounds. Possesses a wide spectrum of biological properties like antibacterial, antifungal, anticonvulsant, anti-inflammatory, anti-HIV, anticancerous and analgesic activities[1][2]. 4(3H)-Quinazolinone is a building block in chemical synthesis. Biologically active nitrogen heterocyclic compounds. Possesses a wide spectrum of biological properties like antibacterial, antifungal, anticonvulsant, anti-inflammatory, anti-HIV, anticancerous and analgesic activities[1][2].
3,4-Dihydroxy-2-methylenebutanoic acid methyl ester
(3aR,6R,6aR)-hexahydrofuro[3,2-b]furan-2,6-diol|3,6-anhydro-2-deoxy-D-arabino-hexofuranose|3,6-anhydro-2-deoxy-D-arabinohexofuranose|3,6-anhydro-2-deoxy-D-glucose
4,6,8-Nonatriynoic acid|Nona-4,6,8-triin-1-saeure|Nona-4,6,8-triinsaeure
Me ester-2,4,6-Octatriynoic acid|Octa-2,4,6-triinsaeure-methylester|Octa-2,4,6-triinsaeuremethylester|octa-2,4,6-triynoic acid methyl ester
Coumarin
Coumarin, also known as 1,2-benzopyrone or benzo-alpha-pyrone, belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarin is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Coumarin is a sweet, green, and new mown hay tasting compound and can be found in a number of food items such as malus (crab apple), sunburst squash (pattypan squash), european cranberry, and star anise, which makes coumarin a potential biomarker for the consumption of these food products. Coumarin can be found primarily in saliva. Coumarin is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Coumarin was first synthesized in 1868. It is used in the pharmaceutical industry as a precursor reagent in the synthesis of a number of synthetic anticoagulant pharmaceuticals similar to dicoumarol, the notable ones being warfarin (brand name Coumadin) and some even more potent rodenticides that work by the same anticoagulant mechanism. 4-hydroxycoumarins are a type of vitamin K antagonist. Pharmaceutical (modified) coumarins were all developed from the study of sweet clover disease; see warfarin for this history. However, unmodified coumarin itself, as it occurs in plants, has no effect on the vitamin K coagulation system, or on the action of warfarin-type drugs . C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2337 COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.657 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.654 IPB_RECORD: 3881; CONFIDENCE confident structure Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
Coumarin
Coumarin (/ˈkuːmərɪn/) or 2H-chromen-2-one is an aromatic organic chemical compound with formula C9H6O2. Its molecule can be described as a benzene molecule with two adjacent hydrogen atoms replaced by an unsaturated lactone ring −(CH)=(CH)−(C=O)−O−, forming a second six-membered heterocycle that shares two carbons with the benzene ring. It belongs to the benzopyrone chemical class and considered as a lactone.[1] Coumarin is a colorless crystalline solid with a sweet odor resembling the scent of vanilla and a bitter taste.[1] It is found in many plants, where it may serve as a chemical defense against predators. Coumarin inhibits synthesis of vitamin K, a key component in blood clotting. A related compound, the prescription drug anticoagulant warfarin, is used to inhibit formation of blood clots, deep vein thrombosis, and pulmonary embolism.[1][2] Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
Phenylpropiolic acid
Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups. Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
Phenylpropynoic acid
Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups. Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
3-amino-1H-1,2,4-triazole-5-carboxylic acid,hydrate
(1S,4S)-2-PHENYL-2,5-DIAZABICYCLO[2.2.1]HEPTANEMALEINATE
3-Thiophenecarboxylicacid,tetrahydro-,methylester(9CI)
ETHYL 2-OXO-2-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)-ACETATE
1,2,4-Oxadiazole-3-carbonyl chloride, 5-methyl- (9CI)
1H-1,2,4-Triazole-3-carbonyl chloride, 5-amino- (9CI)
(1S,2R)-FMOC-2-AMINOCYCLOHEX-3-ENE-CARBOXYLIC ACID
1,2,5-Oxadiazole-3-carbonyl chloride, 4-methyl- (9CI)
1H-Imidazole-1-carbonyl chloride, 2,3-dihydro-2-oxo- (9CI)
Cyclopentanecarbonyl chloride, 1-methyl- (8CI,9CI)
1H-1,2,3-Triazol-5-amine,4-hydrazino-1-mercapto-(9CI)
Dihydroxyaluminum sodium carbonate
A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02A - Antacids > A02AB - Aluminium compounds
Allyl prop-1-enyl disulfide
(e)-1-propenyl 2-propenyl disulfide is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS (e)-1-propenyl 2-propenyl disulfide can be found in soft-necked garlic, which makes (e)-1-propenyl 2-propenyl disulfide a potential biomarker for the consumption of this food product.
(4S)-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Rattex
C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
AI3-35128
D009676 - Noxae > D000988 - Antispermatogenic Agents > D013089 - Spermatocidal Agents D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D020011 - Protective Agents > D016587 - Antimutagenic Agents D000970 - Antineoplastic Agents Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1]. Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1].
AI3-17875
Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups. Phenylpropiolic acid is an endogenous metabolite. Phenylpropiolic acid is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
(E)-2-Propenyl-1-propenyl disulfide
(e)-2-propenyl-1-propenyl disulfide is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS (e)-2-propenyl-1-propenyl disulfide can be found in soft-necked garlic, which makes (e)-2-propenyl-1-propenyl disulfide a potential biomarker for the consumption of this food product. Constituent of garlic (Allium sativum). (E)-1-Propenyl 2-propenyl disulfide is found in garlic and onion-family vegetables.
Diallyl disulfide
Di-2-propenyl disulfide, 9CI or simply allyl disulfide is a principal constituent of garlic (Allium sativum). It is found in in onion (Allium cepa), ramsons (Allium ursinum), chive (Allium schoenoprasum) and Chinese chives (Allium tuberosum). It is also found in raw cabbage and seeds of herb-Sophia (Descurainia sophia). It can be used as a flavouring ingredient. Allyl disulfide is a potential nutriceutical. 1,2-(2-propenyl)-disulfane, also known as allyl disulfide or 3,3-disulfanediylbis(prop-1-ene), is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 1,2-(2-propenyl)-disulfane can be found in soft-necked garlic, which makes 1,2-(2-propenyl)-disulfane a potential biomarker for the consumption of this food product. Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1]. Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1].
Garlicin
Isolated from garlic (Allium sativa). Garlicin is found in onion-family vegetables. Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1]. Diallyl disulfide inhibits human squalene monooxygenase with an IC50 of 400 μM for squalene epoxidation[1].
L-glutamate(1-)
An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group
threo-3-methyl-L-aspartate(1-)
Conjugate base of threo-3-methyl-L-aspartic acid.
2-Amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
(4R)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
(4S)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
2-Oxoglutaric acid
An oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle.
Dehydro-D-arabinono-1,4-lactone
A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer).
citramalate(2-)
A dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid.
L-citramalate(2-)
A citramalate(2-) that is the conjugate acid of L-citramalic acid.
D-glutamate(1-)
An alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group
2-hydroxyglutarate(2-)
A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid.
quinoxalin-2-ol
A hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2.
2-Amino-delta(2)-thiazoline-4-carboxylic acid
A 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively.
2-methyl-1,3-thiazolidine-2-carboxamide
A thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2.
3-hydroxyglutarate(2-)
A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-hydroxyglutaric acid; major species at pH 7.3.
D-2-amino-Delta(2)-thiazoline-4-carboxylic acid
A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration.
D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion
A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3.
(S)-2-hydroxyglutarate(2-)
A 2-hydroxyglutarate(2-) that has (2S)-configuration.
L-2-amino-Delta(2)-thiazoline-4-carboxylic acid
A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration.
2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion
An amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3.
L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion
A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3.
isoglutamate(1-)
A beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3.
glutamate(1-)
An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group
D-citramalate(2-)
A citramalate(2-) that is the conjugate base of D-citramalic acid.
3-methylmalate(2-)
A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3
(R)-2-hydroxyglutarate(2-)
A 2-hydroxyglutarate(2-) that has (2R)-configuration.
