Exact Mass: 146.0453308

Exact Mass Matches: 146.0453308

Found 500 metabolites which its exact mass value is equals to given mass value 146.0453308, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Coumarin

2h-1-benzopyran-2-one;coumarin;2h-chromen-2-one;coumarin ;coumarin (2h-1-benzopyran-2-one) (chromen-2-one);2h-1-benzopyran-2-one coumarin 2h-chromen-2-one coumarin coumarin (2h-1-benzopyran-2-one) (chromen-2-one)

C9H6O2 (146.0367776)


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

Allyl disulfide, United States Pharmacopeia (USP) Reference Standard

C6H10S2 (146.02239)


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].

   

Adipic acid

1,4-Butanedicarboxylic acid

C6H10O4 (146.057906)


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.

   

(S)-2-Aceto-2-hydroxybutanoic acid

2-Aceto-2-hydroxybutyric acid

C6H10O4 (146.057906)


   

Mevaldate

4,6-dihydroxy-4-methyloxan-2-one

C6H10O4 (146.057906)


   

2-dehydropantoate

4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

C6H10O4 (146.057906)


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).

   

AC1L978Q

2-hydroxy-3,3-dimethyl-4-oxo-butanoic acid

C6H10O4 (146.057906)


   

3-Hydroxy-3-methyl-2-oxopentanoic acid

3-hydroxy-3-methyl-2-oxo-pentanoic acid

C6H10O4 (146.057906)


A 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid.

   

4-Hydroxy-2-oxohexanoic acid

2-oxo-4-hydroxy-hexanoic acid

C6H10O4 (146.057906)


A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively.

   

THTA

2-Tetrahydrothiopheneacetic acid

C6H10O2S (146.04014800000002)


   

5-N-Methyloxaluric acid

5-N-Methyloxaluric acid

C4H6N2O4 (146.0327556)


   

Phthalazone

1(2H)-PHTHALAZINONE

C8H6N2O (146.0480106)


   

Malonuric acid

3-Oxo-3-ureidopropanoate

C4H6N2O4 (146.0327556)


   

3-Hydroxy-5-oxohexanoate

3-Hydroxy-5-oxohexanoic acid

C6H10O4 (146.057906)


   

Ureidoperacrylic acid

(Z)-3-Ureidoacrylate peracid; Ureidoperacrylic acid

C4H6N2O4 (146.0327556)


   

(S)-2-Aceto-2-hydroxybutanoic acid

(2S)-2-Ethyl-2-hydroxy-3-oxobutanoic acid

C6H10O4 (146.057906)


(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.

   

FA 6:1;O2

(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid

C6H10O4 (146.057906)


The (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid.

   

Isosorbide

Isosorbide

C6H10O4 (146.057906)


C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics

   

4-quinazolinol

InChI=1/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)

C8H6N2O (146.0480106)


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

alpha,alpha-Dimethyl-succinic acid

C6H10O4 (146.057906)


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

alpha-Methylene glutarate, ion(2-)

C6H10O4 (146.057906)


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

3-Methylpentanedioic acid

C6H10O4 (146.057906)


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

Butanedioic acid, 1,4-dimethyl ester

C6H10O4 (146.057906)


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

(1Z)-1-[(1Z)-Prop-1-en-1-yldisulphanyl]prop-1-ene

C6H10S2 (146.02239)


(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

3-[(1Z)-Prop-1-en-1-yldisulphanyl]prop-1-ene

C6H10S2 (146.02239)


(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).

   

Chromone

4H-benzo(b)Pyran-4-one

C9H6O2 (146.0367776)


Isol from Ye Hao (Carum carvi). Chromone is found in fats and oils and herbs and spices. Chromone is found in fats and oils. Isol from Ye Hao (Carum carvi

   

Monomethyl glutaric acid

4-Carboxybutanoic acid methyl ester

C6H10O4 (146.057906)


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

Succinic acid monoethyl ester

C6H10O4 (146.057906)


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

Phenylacetylene monocarboxylic acid

C9H6O2 (146.0367776)


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

acetonedicarboxylic acid

C5H6O5 (146.0215226)


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

dihydro-5-(1-Hydroxyethyl)-2(3H)-furanone

C6H10O4 (146.057906)


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

Benzo[b]furan-2-carboxaldehyde

C9H6O2 (146.0367776)


2-Benzofurancarboxaldehyde is a flavouring ingredient. Flavouring ingredient

   

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone

C6H10O2S (146.04014800000002)


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-carboximidic acid

C5H10N2OS (146.05138100000002)


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

   

1,2,4-Benzotriazin-3-amine

3-Amino-1,2,4-benzotriazine

C7H6N4 (146.0592436)


   

1,8-Naphthyridin-2(1H)-one

1,2-dihydro-1,8-naphthyridin-2-one

C8H6N2O (146.0480106)


   

1H-Indene-1,2(3H)-dione

2,3-dihydro-1H-indene-1,2-dione

C9H6O2 (146.0367776)


   

Purpald

4-amino-5-hydrazinylidene-4,5-dihydro-1H-1,2,4-triazole-3-thiol

C2H6N6S (146.0374636)


   

2-Ethylbutanedioic acid

2-Ethylbutanedioic acid

C6H10O4 (146.057906)


   

2-Hydroxyquinoxaline

1,2-dihydroquinoxalin-2-one

C8H6N2O (146.0480106)


   

2,3-Dimethylsuccinic acid

DL-2,3-dimethylsuccinic acid

C6H10O4 (146.057906)


   

(5S)-5,6-Dihydroxy-2-oxohexanal

(5S)-5,6-Dihydroxy-2-oxohexanal

C6H10O4 (146.057906)


   

4-Hydroxyquinazoline

4-Hydroxyquinazoline

C8H6N2O (146.0480106)


   

Ethylidene diacetate

1-(Acetyloxy)ethyl acetic acid

C6H10O4 (146.057906)


D001697 - Biomedical and Dental Materials > D003764 - Dental Materials

   

Acetone lactate

2-oxopropyl 2-hydroxypropanoate

C6H10O4 (146.057906)


   

alpha-Ketoglutarate cyanohydrin

alpha-Ketoglutaric acid cyanohydrin

C5H6O5 (146.0215226)


   

Ammonia aspartate

5-amino-1,3,2-dioxazepane-4,7-dione

C4H6N2O4 (146.0327556)


   

Benzotrifluoride

alpha,alpha,alpha-Trifluorotoluene

C7H5F3 (146.0343326)


   

Conduritol B

Conduritol b, (1R-(1alpha,2alpha,3beta,4alpha))-isomer

C6H10O4 (146.057906)


D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors

   

Diallyl sulfone

3-(prop-2-ene-1-sulfonyl)prop-1-ene

C6H10O2S (146.04014800000002)


   

Dianhydrodulcitol

1,2-bis(oxiran-2-yl)ethane-1,2-diol

C6H10O4 (146.057906)


   

Glucal

2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

C6H10O4 (146.057906)


   

Isocoumarin

1H-2-Benzopyran-1-one

C9H6O2 (146.0367776)


   

isosorbide

hexahydrofuro[3,2-b]furan-3,6-diol

C6H10O4 (146.057906)


   

3-(Hydroxymethyl)-5-oxopentanoic acid

3-(Hydroxymethyl)-5-oxopentanoic acid

C6H10O4 (146.057906)


   

(E)-2-Propenyl-1-propenyl disulfide

3-[(1E)-prop-1-en-1-yldisulfanyl]prop-1-ene

C6H10S2 (146.02239)


(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

(2E)-2-methoxybut-2-enedioic acid

C5H6O5 (146.0215226)


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

C6H10S2 (146.02239)


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.

   

Norviburtinal

Norviburtinal

C9H6O2 (146.0367776)


   

Conduritol B

Conduritol B

C6H10O4 (146.057906)


D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors

   

methyl 5-hydroxy-4-oxopentanoate

methyl 5-hydroxy-4-oxopentanoate

C6H10O4 (146.057906)


   
   

5-Formylbenzofuran

1-Benzofuran-5-carbaldehyde

C9H6O2 (146.0367776)


   

Succinic acid monoethyl ester

Succinic acid monoethyl ester

C6H10O4 (146.057906)


   

Methyl beta,gamma-dihydroxy-alpha-methylene butylate

Methyl beta,gamma-dihydroxy-alpha-methylene butylate

C6H10O4 (146.057906)


   

4-Hydroxyquinazoline

4-Hydroxyquinazoline

C8H6N2O (146.0480106)


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].

   

5-Phenyl-1H-tetrazole

5-Phenyl-1H-tetrazole

C7H6N4 (146.0592436)


CONFIDENCE standard compound; INTERNAL_ID 772; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3191; ORIGINAL_PRECURSOR_SCAN_NO 3190 CONFIDENCE standard compound; INTERNAL_ID 772; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3200; ORIGINAL_PRECURSOR_SCAN_NO 3199 CONFIDENCE standard compound; INTERNAL_ID 772; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3211; ORIGINAL_PRECURSOR_SCAN_NO 3210 CONFIDENCE standard compound; INTERNAL_ID 772; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3190; ORIGINAL_PRECURSOR_SCAN_NO 3189 CONFIDENCE standard compound; INTERNAL_ID 772; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3213; ORIGINAL_PRECURSOR_SCAN_NO 3212 CONFIDENCE standard compound; INTERNAL_ID 772; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3230; ORIGINAL_PRECURSOR_SCAN_NO 3229

   

Dimethyl-butanedioic acid

2,3-Dimethylsuccinic acid

C6H10O4 (146.057906)


   

hept-4-enoyl chloride

hept-4-enoyl chloride

C7H11ClO (146.0498386)


   

5-Oxy-2-oxymethyl-4-pyron

5-Oxy-2-oxymethyl-4-pyron

C6H10O4 (146.057906)


   

Cyclohexanecarbonyl chloride

Cyclohexanecarbonyl chloride

C7H11ClO (146.0498386)


   

Benzofuran-6-carbaldehyde

Benzofuran-6-carbaldehyde

C9H6O2 (146.0367776)


   
   

Dimethyl 2-oxomalonate

Dimethyl 2-oxomalonate

C5H6O5 (146.0215226)


   

3,4-Dihydroxy-2-methylenebutanoic acid methyl ester

3,4-Dihydroxy-2-methylenebutanoic acid methyl ester

C6H10O4 (146.057906)


   

(E)-5-Hydroxy-3-methoxy-2-pentenoec acid

(E)-5-Hydroxy-3-methoxy-2-pentenoec acid

C6H10O4 (146.057906)


   

(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

(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

C6H10O4 (146.057906)


   

3,4-Dimethyl-2-pentenoylchloride

3,4-Dimethyl-2-pentenoylchloride

C7H11ClO (146.0498386)


   

5-methylsulfanyl-pentane-2,3-dione

5-methylsulfanyl-pentane-2,3-dione

C6H10O2S (146.04014800000002)


   

4,6,8-Nonatriynoic acid|Nona-4,6,8-triin-1-saeure|Nona-4,6,8-triinsaeure

4,6,8-Nonatriynoic acid|Nona-4,6,8-triin-1-saeure|Nona-4,6,8-triinsaeure

C9H6O2 (146.0367776)


   

3,6-Dideoxy-D-erythro-hexos-4-ulose

3,6-Dideoxy-D-erythro-hexos-4-ulose

C6H10O4 (146.057906)


   

2-(furan-2-yl)pyrazine

2-(furan-2-yl)pyrazine

C8H6N2O (146.0480106)


   

3-Ethyl-1,2-dithi-4-ene

3-Ethyl-1,2-dithi-4-ene

C6H10S2 (146.02239)


   
   

4,5-dihydroxyhex-2-enoic acid

4,5-dihydroxyhex-2-enoic acid

C6H10O4 (146.057906)


   

1H-Indazole-3-Carbaldehyde

1H-Indazole-3-Carbaldehyde

C8H6N2O (146.0480106)


   

4-methoxy-3-methyl-4-oxobutanoic acid

4-methoxy-3-methyl-4-oxobutanoic acid

C6H10O4 (146.057906)


   

5-Hydroxy-4-oxohexanoic acid

5-Hydroxy-4-oxohexanoic acid

C6H10O4 (146.057906)


   

Octa-2,3-dien-5,7-diin-1-carbonsaeure

Octa-2,3-dien-5,7-diin-1-carbonsaeure

C9H6O2 (146.0367776)


   

Gloiosiphone B

Gloiosiphone B

C6H10O4 (146.057906)


   

methyl 2-hydroxy-4-oxopentanoate

methyl 2-hydroxy-4-oxopentanoate

C6H10O4 (146.057906)


   

Isocoumarin

Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone

C9H6O2 (146.0367776)


   

SCHEMBL17866808

SCHEMBL17866808

C6H10O4 (146.057906)


   

2-(acetyloxy)-2-methylpropanoic acid

2-(acetyloxy)-2-methylpropanoic acid

C6H10O4 (146.057906)


   

3-acetoxybutyric acid

3-acetoxybutyric acid

C6H10O4 (146.057906)


   

2-hydroxyethyl prop-2-en-1-yl carbonate

2-hydroxyethyl prop-2-en-1-yl carbonate

C6H10O4 (146.057906)


   

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

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

C9H6O2 (146.0367776)


   

3-Ethyl-1,2-dithi-5-ene

3-Ethyl-1,2-dithi-5-ene

C6H10S2 (146.02239)


   

Coumarin

2H-1-Benzopyran-2-one

C9H6O2 (146.0367776)


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.

   

2-Methylglutaric acid

(2R)-2-Methylpentanedioic acid

C6H10O4 (146.057906)


An alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. Acquisition and generation of the data is financially supported in part by CREST/JST. 2-Methylpentanedioic acid is a metabolite of succinic acid, a citric acid cycle intermediate.

   

Methylglutaric acid

3-METHYLGLUTARIC ACID

C6H10O4 (146.057906)


An alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. 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].

   

Methyl Hydrogen Glutarate

Methyl Hydrogen Glutarate

C6H10O4 (146.057906)


5-Methoxy-5-oxopentanoic acid is an endogenous metabolite. 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite.

   

Coumarin

2H-1-Benzopyran-2-one

C9H6O2 (146.0367776)


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.

   

Phenyltetrazole

5-Phenyl-1H-tetrazole

C7H6N4 (146.0592436)


CONFIDENCE standard compound; INTERNAL_ID 8368

   

Oxoglutaric acid

2-ketoglutaric acid

C5H6O5 (146.0215226)


   

adipic acid

hexanedioic acid

C6H10O4 (146.057906)


An alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. CONFIDENCE standard compound; INTERNAL_ID 664; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2444; ORIGINAL_PRECURSOR_SCAN_NO 2443 CONFIDENCE standard compound; INTERNAL_ID 664; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2464; ORIGINAL_PRECURSOR_SCAN_NO 2463 CONFIDENCE standard compound; INTERNAL_ID 664; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2427; ORIGINAL_PRECURSOR_SCAN_NO 2425 CONFIDENCE standard compound; INTERNAL_ID 664; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2445; ORIGINAL_PRECURSOR_SCAN_NO 2444 CONFIDENCE standard compound; INTERNAL_ID 664; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2437; ORIGINAL_PRECURSOR_SCAN_NO 2436 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.

   

Monomethyl glutaric acid

Methyl Hydrogen Glutarate

C6H10O4 (146.057906)


A dicarboxylic acid monoester that the monomethyl ester of glutaric acid. 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite. 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite.

   

2,2-Dimethylsuccinic acid

2,2-Dimethylsuccinic acid

C6H10O4 (146.057906)


2,2-Dimethylsuccinic acid belongs to the class of organic compounds known as methyl-branched fatty acids.

   

Phenylpropiolic acid

3-Phenylpropiolic acid

C9H6O2 (146.0367776)


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-Methylglutaric acid

3-METHYLGLUTARIC ACID

C6H10O4 (146.057906)


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]. 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].

   

1,3-Diaminopropane dihydrochloride

1,3-Diaminopropane dihydrochloride

C3H12Cl2N2 (146.0377492)


   

Dipropenyl disulfide

Dipropenyl disulfide

C6H10S2 (146.02239)


Annotation level-3

   

3-METHYGLUTARIC ACID

3-METHYGLUTARIC ACID

C6H10O4 (146.057906)


   

alpha-Ketoglutaric acid

alpha-Ketoglutaric acid

C5H6O5 (146.0215226)


   

Oxoglutaric acid; LC-tDDA; CE10

Oxoglutaric acid; LC-tDDA; CE10

C5H6O5 (146.0215226)


   

Oxoglutaric acid; LC-tDDA; CE20

Oxoglutaric acid; LC-tDDA; CE20

C5H6O5 (146.0215226)


   
   

METHYGLUTARATE

METHYGLUTARATE

C6H10O4 (146.057906)


   

COUMARIN_major

COUMARIN_major

C9H6O2 (146.0367776)


   

2-Methylglutarate

(2R)-2-Methylpentanedioic acid

C6H10O4 (146.057906)


   
   

Methylglutarate

β-methyl-Glutaric acid

C6H10O4 (146.057906)


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].

   

Pentanedioate

4-Carboxybutanoic acid methyl ester

C6H10O4 (146.057906)


5-Methoxy-5-oxopentanoic acid is an endogenous metabolite. 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite.

   

2,2-Dimethylsuccinate

α,α-Dimethyl-succinic acid

C6H10O4 (146.057906)


2,2-Dimethylsuccinic acid belongs to the class of organic compounds known as methyl-branched fatty acids.

   

Phenylpropynoic acid

3-phenylprop-2-ynoic acid

C9H6O2 (146.0367776)


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.

   

2-methyl-glutaric acid

2-methyl-pentanedioic acid

C6H10O4 (146.057906)


   

3-Oxoglutaric acid

3-oxopentanedioic acid

C5H6O5 (146.0215226)


   

Benzopyrone

4H-benzo(b)Pyran-4-one

C9H6O2 (146.0367776)


   

Coumarilaldehyde

Benzo[b]furan-2-carboxaldehyde

C9H6O2 (146.0367776)


   

DBE-4

Butanedioic acid, 1,4-dimethyl ester

C6H10O4 (146.057906)


   

2-methoxy-2-methylthiolan-3-one

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone

C6H10O2S (146.04014800000002)


   

(E,E)-Di-1-propenyl disulfide

(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene

C6H10S2 (146.02239)


   

(E)-1-Propenyl 2-propenyl disulfide

3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene

C6H10S2 (146.02239)


   

AAAHB

Butanoic acid, 2-ethyl-2-hydroxy-3-oxo-

C6H10O4 (146.057906)


   

1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde

1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde

C8H6N2O (146.0480106)


   

Benzamide, 2-cyano-

Benzamide, 2-cyano-

C8H6N2O (146.0480106)


   
   

2,3-Dihydroxypropyl acrylate

2,3-Dihydroxypropyl acrylate

C6H10O4 (146.057906)


   

2-Hydroxy-5-aminopyridine hydrochloride

2-Hydroxy-5-aminopyridine hydrochloride

C5H7ClN2O (146.02468819999999)


   

(S)-2-METHOXYCYCLOHEXANONE

(S)-2-METHOXYCYCLOHEXANONE

C6H10O4 (146.057906)


   

2,3,4-Trifluorotoluene

2,3,4-Trifluorotoluene

C7H5F3 (146.0343326)


   

4-Methylpyrimidin-2-olhydrochlorid

4-Methylpyrimidin-2-olhydrochlorid

C5H7ClN2O (146.02468819999999)


   

2(1H)-Pyridinone,4-amino-3,5-difluoro-(9CI)

2(1H)-Pyridinone,4-amino-3,5-difluoro-(9CI)

C5H4F2N2O (146.02916779999998)


   

1H-Pyrrolo[2,3-c]pyridine-2-carbaldehyde

1H-Pyrrolo[2,3-c]pyridine-2-carbaldehyde

C8H6N2O (146.0480106)


   

(S)-(+)-2-INDOLINEMETHANOL

(S)-(+)-2-INDOLINEMETHANOL

C6H10O4 (146.057906)


   

Isopropylmalonic acid

Isopropylmalonic acid

C6H10O4 (146.057906)


   

2-fluoronaphthalene

2-fluoronaphthalene

C10H7F (146.0531754)


   

1,6-naphthyridin-5-ol

1,6-naphthyridin-5-ol

C8H6N2O (146.0480106)


   

piperidine-3-carbonitrile hydrochloride

piperidine-3-carbonitrile hydrochloride

C6H11ClN2 (146.0610716)


   

4-(PYRIDIN-3-YL)OXAZOLE

4-(PYRIDIN-3-YL)OXAZOLE

C8H6N2O (146.0480106)


   

4-(PYRIDIN-4-YL)OXAZOLE

4-(PYRIDIN-4-YL)OXAZOLE

C8H6N2O (146.0480106)


   

6-Amino-3-pyridinol hydrochloride (1:1)

6-Amino-3-pyridinol hydrochloride (1:1)

C5H7ClN2O (146.02468819999999)


   

Pyrimido[6,1-c][1,2,4]triazepine (9CI)

Pyrimido[6,1-c][1,2,4]triazepine (9CI)

C7H6N4 (146.0592436)


   

Pyrimidine, 4-(1H-pyrazol-1-yl)- (9CI)

Pyrimidine, 4-(1H-pyrazol-1-yl)- (9CI)

C7H6N4 (146.0592436)


   

Imidazo[1,5-a]pyridine-5-carboxaldehyde (9CI)

Imidazo[1,5-a]pyridine-5-carboxaldehyde (9CI)

C8H6N2O (146.0480106)


   

4-Benzofurancarboxaldehyde (9CI)

4-Benzofurancarboxaldehyde (9CI)

C9H6O2 (146.0367776)


   

1,2,4-Trifluoro-5-methylbenzene

1,2,4-Trifluoro-5-methylbenzene

C7H5F3 (146.0343326)


   

5-(3-PYRIDYL)-1,3-OXAZOLE

5-(3-PYRIDYL)-1,3-OXAZOLE

C8H6N2O (146.0480106)


   

pyrazolo[1,5-a]pyridine-7-carbaldehyde

pyrazolo[1,5-a]pyridine-7-carbaldehyde

C8H6N2O (146.0480106)


   

PIPERIDINE-4-CARBONITRILE HYDROCHLORIDE

PIPERIDINE-4-CARBONITRILE HYDROCHLORIDE

C6H11ClN2 (146.0610716)


   

Ethyl 1,1,2,2-tetrafluoroethyl ether

Ethyl 1,1,2,2-tetrafluoroethyl ether

C4H6F4O (146.0354754)


   

(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid

(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid

C6H10O4 (146.057906)


   

2-chloro-6-methylcyclohexan-1-one

2-chloro-6-methylcyclohexan-1-one

C7H11ClO (146.0498386)


   

Pyrido[2,3-d]pyrimidin-4-amine (9CI)

Pyrido[2,3-d]pyrimidin-4-amine (9CI)

C7H6N4 (146.0592436)


   

Pyrazolo[1,5-a]pyridine-2-carbaldehyde

Pyrazolo[1,5-a]pyridine-2-carbaldehyde

C8H6N2O (146.0480106)


   

Pyrido[3,4-b]pyrazine, 8-amino- (6CI)

Pyrido[3,4-b]pyrazine, 8-amino- (6CI)

C7H6N4 (146.0592436)


   

Pyrido[3,2-d][1,3]oxazepine (9CI)

Pyrido[3,2-d][1,3]oxazepine (9CI)

C8H6N2O (146.0480106)


   

Imidazo[1,2-a]pyridine-6-carbaldehyde

Imidazo[1,2-a]pyridine-6-carbaldehyde

C8H6N2O (146.0480106)


   

3-amino-1H-1,2,4-triazole-5-carboxylic acid,hydrate

3-amino-1H-1,2,4-triazole-5-carboxylic acid,hydrate

C3H6N4O3 (146.0439886)


   

Cinnolin-4(1H)-one

Cinnolin-4(1H)-one

C8H6N2O (146.0480106)


   

2-(cyclopropylmethylsulfanyl)acetic acid

2-(cyclopropylmethylsulfanyl)acetic acid

C6H10O2S (146.04014800000002)


   

2,2,4-trimethyl-1,3-oxathiolan-5-one

2,2,4-trimethyl-1,3-oxathiolan-5-one

C6H10O2S (146.04014800000002)


   

2H-cinnolin-3-one

2H-cinnolin-3-one

C8H6N2O (146.0480106)


   

5-(chloromethyl)-3-ethyl-1,2,4-oxadiazole

5-(chloromethyl)-3-ethyl-1,2,4-oxadiazole

C5H7ClN2O (146.02468819999999)


   

5-ethynyl-1,3-benzodioxole

5-ethynyl-1,3-benzodioxole

C9H6O2 (146.0367776)


   

Propanoic acid,2-(acetyloxy)-2-methyl-

Propanoic acid,2-(acetyloxy)-2-methyl-

C6H10O4 (146.057906)


   

Pyrido[2,3-b]pyrazin-6-amine

Pyrido[2,3-b]pyrazin-6-amine

C7H6N4 (146.0592436)


   

2H-Indol-2-one,1,3-dihydro-3-imino-

2H-Indol-2-one,1,3-dihydro-3-imino-

C8H6N2O (146.0480106)


   

(R)-(+)-2-CHLOROPROPIONICACID

(R)-(+)-2-CHLOROPROPIONICACID

C6H10O4 (146.057906)


   

1,1,2-Trimethylhydrazine dihydrochloride

1,1,2-Trimethylhydrazine dihydrochloride

C3H12Cl2N2 (146.0377492)


   

Benzonitrile, 4-[(hydroxyimino)methyl]- (9CI)

Benzonitrile, 4-[(hydroxyimino)methyl]- (9CI)

C8H6N2O (146.0480106)


   

2H-Thiopyran-2-Carboxylicacid,Tetrahydro-

2H-Thiopyran-2-Carboxylicacid,Tetrahydro-

C6H10O2S (146.04014800000002)


   

1H-Indazole-7-carbaldehyde

1H-Indazole-7-carbaldehyde

C8H6N2O (146.0480106)


   

(R)-4-Methoxy-2-methyl-4-oxobutanoic acid

(R)-4-Methoxy-2-methyl-4-oxobutanoic acid

C6H10O4 (146.057906)


   

3-Thiophenecarboxylicacid,tetrahydro-,methylester(9CI)

3-Thiophenecarboxylicacid,tetrahydro-,methylester(9CI)

C6H10O2S (146.04014800000002)


   

5-Hydroxyquinoxaline

5-Hydroxyquinoxaline

C8H6N2O (146.0480106)


   

3-Oxo-3-(4-pyridinyl)propanenitrile

3-Oxo-3-(4-pyridinyl)propanenitrile

C8H6N2O (146.0480106)


   

2-Chlorocycloheptanone

2-Chlorocycloheptanone

C7H11ClO (146.0498386)


   
   

Imidazo[1,2-a]pyridine-3-carbaldehyde

Imidazo[1,2-a]pyridine-3-carbaldehyde

C8H6N2O (146.0480106)


   

Boronic acid, (4-ethynylphenyl)- (9CI)

Boronic acid, (4-ethynylphenyl)- (9CI)

C8H7BO2 (146.0539072)


   

PIPERIDINE-2-CARBONITRILE HYDROCHLORIDE

PIPERIDINE-2-CARBONITRILE HYDROCHLORIDE

C6H11ClN2 (146.0610716)


   

1H-Pyrrolo[2,3-b]pyridin-2-carbaldehyd

1H-Pyrrolo[2,3-b]pyridin-2-carbaldehyd

C8H6N2O (146.0480106)


   

Pyrrolo[1,2-a]pyrazine-4-carboxaldehyde (9CI)

Pyrrolo[1,2-a]pyrazine-4-carboxaldehyde (9CI)

C8H6N2O (146.0480106)


   

chlorocarbonylcyclohexane

chlorocarbonylcyclohexane

C7H11ClO (146.0498386)


   

1H-Pyrrolo[3,2-b]pyridine-3-carbaldehyde

1H-Pyrrolo[3,2-b]pyridine-3-carbaldehyde

C8H6N2O (146.0480106)


   

3-Methoxy-2,2-dimethyl-3-oxopropanoic acid

3-Methoxy-2,2-dimethyl-3-oxopropanoic acid

C6H10O4 (146.057906)


   
   

5-pyridin-2-yl-1,3-oxazole

5-pyridin-2-yl-1,3-oxazole

C8H6N2O (146.0480106)


   

10-oxabicyclo[5.3.0]deca-1,3,5,7-tetraen-9-one

10-oxabicyclo[5.3.0]deca-1,3,5,7-tetraen-9-one

C9H6O2 (146.0367776)


   

PHENYL DIAZOMETHYL KETONE

PHENYL DIAZOMETHYL KETONE

C8H6N2O (146.0480106)


   

ETHYL 2-OXO-2-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)-ACETATE

ETHYL 2-OXO-2-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)-ACETATE

C7H5F3 (146.0343326)


   

4-hydrazinylpyridazine hydrochloride

4-hydrazinylpyridazine hydrochloride

C4H7ClN4 (146.0359212)


   

3-Oxo-3-(2-pyridinyl)propanenitrile

3-Oxo-3-(2-pyridinyl)propanenitrile

C8H6N2O (146.0480106)


   

propylmalonic acid

propylmalonic acid

C6H10O4 (146.057906)


   

1,2,5-Trifluoro-3-methylbenzene

1,2,5-Trifluoro-3-methylbenzene

C7H5F3 (146.0343326)


   

1-(1H-Imidazol-2-yl)ethanone hydrochloride (1:1)

1-(1H-Imidazol-2-yl)ethanone hydrochloride (1:1)

C5H7ClN2O (146.02468819999999)


   

Dimethyl methylmalonate

Dimethyl methylmalonate

C6H10O4 (146.057906)


   

7-Azaindole-3-carboxaldehyde

7-Azaindole-3-carboxaldehyde

C8H6N2O (146.0480106)


   

Oxalyl monoguanylhydrazide

Oxalyl monoguanylhydrazide

C3H6N4O3 (146.0439886)


   

Benzofuran-3-carbaldehyde

Benzofuran-3-carbaldehyde

C9H6O2 (146.0367776)


   

1,3,5-Trifluoro-2-methylbenzene

1,3,5-Trifluoro-2-methylbenzene

C7H5F3 (146.0343326)


   

2-Chloro-2-methylcyclohexanone

2-Chloro-2-methylcyclohexanone

C7H11ClO (146.0498386)


   

1,7-Naphthyridin-2(1H)-One

1,7-Naphthyridin-2(1H)-One

C8H6N2O (146.0480106)


   

2-phenyl-1,3,4-oxadiazole

2-phenyl-1,3,4-oxadiazole

C8H6N2O (146.0480106)


   

1,5-Naphthyridin-4-ol

1,5-Naphthyridin-4-ol

C8H6N2O (146.0480106)


   

1,2-indandione

1H-Indene-1,2(3H)-dione

C9H6O2 (146.0367776)


   

N1-methylethane-1,2-diamine dihydrochloride

N1-methylethane-1,2-diamine dihydrochloride

C3H12Cl2N2 (146.0377492)


   

2(1H)-quinazolinone

2(1H)-quinazolinone

C8H6N2O (146.0480106)


   

1H-Pyrrolo[3,2-b]pyridine-6-carbaldehyde

1H-Pyrrolo[3,2-b]pyridine-6-carbaldehyde

C8H6N2O (146.0480106)


   

5-(4-PYRIDYL)-1,3-OXAZOLE

5-(4-PYRIDYL)-1,3-OXAZOLE

C8H6N2O (146.0480106)


   

1H-Benzimidazole-5-carbaldehyde

1H-Benzimidazole-5-carbaldehyde

C8H6N2O (146.0480106)


   

Dimethyl Fumarate-2,3-d2

Dimethyl Fumarate-2,3-d2

C6H6D2O4 (146.054811156)


   

(hydroxyimino)phenylacetonitrile

(Hydroxyimino)(phenyl)acetonitrile

C8H6N2O (146.0480106)


   

1H-[1,5] NAPHTHYRIDIN-4-ONE

1H-[1,5] NAPHTHYRIDIN-4-ONE

C8H6N2O (146.0480106)


   
   

4-Fluoroisophthalonitrile

4-Fluoroisophthalonitrile

C8H3FN2 (146.028025)


   

1,4-Dioxa-7-thiaspiro[4.4]nonane

1,4-Dioxa-7-thiaspiro[4.4]nonane

C6H10O2S (146.04014800000002)


   

6-Acetylnicotinonitrile

6-Acetylnicotinonitrile

C8H6N2O (146.0480106)


   

Benzene, 1,3-difluoro-2-(fluoromethyl)- (9CI)

Benzene, 1,3-difluoro-2-(fluoromethyl)- (9CI)

C7H5F3 (146.0343326)


   

Pyrrolo[1,2-c]pyrimidine-7-carboxaldehyde(9CI)

Pyrrolo[1,2-c]pyrimidine-7-carboxaldehyde(9CI)

C8H6N2O (146.0480106)


   

Pyrrolo[1,2-c]pyrimidine-1-carboxaldehyde (9CI)

Pyrrolo[1,2-c]pyrimidine-1-carboxaldehyde (9CI)

C8H6N2O (146.0480106)


   

8H-1,8-Naphthyridin-2-one

1,8-Naphthyridin-2(1H)-one

C8H6N2O (146.0480106)


   

pyrazolo[1,5-a]pyridine-3-carbaldehyde

pyrazolo[1,5-a]pyridine-3-carbaldehyde

C8H6N2O (146.0480106)


   

1,6-naphthyridin-2-ol

1,6-naphthyridin-2-ol

C8H6N2O (146.0480106)


   

1,6-Naphthyridin-4-ol

1,6-Naphthyridin-4-ol

C8H6N2O (146.0480106)


   

1H-PYRROLO[3,2-B]PYRIDINE-2-CARBALDEHYDE

1H-PYRROLO[3,2-B]PYRIDINE-2-CARBALDEHYDE

C8H6N2O (146.0480106)


   

1,5-Naphthyridin-2-ol

1,5-Naphthyridin-2-ol

C8H6N2O (146.0480106)


   

5-Acetyl-2-cyanopyridine

5-Acetyl-2-cyanopyridine

C8H6N2O (146.0480106)


   

4-Acetyl-2-pyridinecarbonitrile

4-Acetyl-2-pyridinecarbonitrile

C8H6N2O (146.0480106)


   

1,2-dihydro-2,7-naphthyridin-1-one

1,2-dihydro-2,7-naphthyridin-1-one

C8H6N2O (146.0480106)


   

1-Formyl-imidazo[1,5-a]pyridine

1-Formyl-imidazo[1,5-a]pyridine

C8H6N2O (146.0480106)


   

Quinazolin-8-ol

Quinazolin-8-ol

C8H6N2O (146.0480106)


   

Pyrazine-2,6-diamine hydrochloride

Pyrazine-2,6-diamine hydrochloride

C4H7ClN4 (146.0359212)


   

1,2-Propanediamine dihydrochloride

1,2-Propanediamine dihydrochloride

C3H12Cl2N2 (146.0377492)


   

Dicyclopropyl disulfide

Dicyclopropyl disulfide

C6H10S2 (146.02239)


   

Acetic acid,2-(2-propen-1-ylthio)-, methyl ester

Acetic acid,2-(2-propen-1-ylthio)-, methyl ester

C6H10O2S (146.04014800000002)


   

2-Ethynylbenzoic acid

2-Ethynylbenzoic acid

C9H6O2 (146.0367776)


   

3-Ethynylbenzoic acid

3-Ethynylbenzoic acid

C9H6O2 (146.0367776)


   

4-Ethynylbenzoic acid

4-Ethynylbenzoic acid

C9H6O2 (146.0367776)


   

Cyclobutanecarbonyl chloride, 3,3-dimethyl- (9CI)

Cyclobutanecarbonyl chloride, 3,3-dimethyl- (9CI)

C7H11ClO (146.0498386)


   
   

1-(2-Hydroxyethyl)imidazolidine-2-thione

1-(2-Hydroxyethyl)imidazolidine-2-thione

C5H10N2OS (146.05138100000002)


   

pyrrolo[1,2-a]pyrazine-8-carbaldehyde

pyrrolo[1,2-a]pyrazine-8-carbaldehyde

C8H6N2O (146.0480106)


   

1-Ethyl-3-methylimidazolium chloride

1-Ethyl-3-methylimidazolium chloride

C6H11ClN2 (146.0610716)


   

methyl 2-hydroxy-2-methyl-3-oxobutanoate

methyl 2-hydroxy-2-methyl-3-oxobutanoate

C6H10O4 (146.057906)


   

Quinoxaline, 1-oxide

Quinoxaline, 1-oxide

C8H6N2O (146.0480106)


   

3,5-dicyanofluorobenzene

3,5-dicyanofluorobenzene

C8H3FN2 (146.028025)


   

1,2,3-Trifluoro-5-methylbenzene

1,2,3-Trifluoro-5-methylbenzene

C7H5F3 (146.0343326)


   

3-Fluorophthalodinitrile

3-Fluorophthalodinitrile

C8H3FN2 (146.028025)


   

Formamide,N-(4-cyanophenyl)-

Formamide,N-(4-cyanophenyl)-

C8H6N2O (146.0480106)


   

2-(1H-Pyrazol-4-yl)pyrazine

2-(1H-Pyrazol-4-yl)pyrazine

C7H6N4 (146.0592436)


   

Pyrimidine, 4-(1H-pyrazol-4-yl)- (9CI)

Pyrimidine, 4-(1H-pyrazol-4-yl)- (9CI)

C7H6N4 (146.0592436)


   
   

2-chloro-n-(2-cyanoethyl)-acetamid

2-chloro-n-(2-cyanoethyl)-acetamid

C5H7ClN2O (146.02468819999999)


   

2-(chloromethyl)-5-ethyl-1,3,4-oxadiazole

2-(chloromethyl)-5-ethyl-1,3,4-oxadiazole

C5H7ClN2O (146.02468819999999)


   

1,3-Propanediamine dihydrochloride

1,3-Propanediamine dihydrochloride

C3H12Cl2N2 (146.0377492)


   

Pyrido[2,3-b]pyrazin-3-amine (9CI)

Pyrido[2,3-b]pyrazin-3-amine (9CI)

C7H6N4 (146.0592436)


   

1,3-Dioxolane-2-carboxylicacid,ethylester(9CI)

1,3-Dioxolane-2-carboxylicacid,ethylester(9CI)

C6H10O4 (146.057906)


   

3-Ethyl-2,5-dihydrothiophene-1,1-dioxide

3-Ethyl-2,5-dihydrothiophene-1,1-dioxide

C6H10O2S (146.04014800000002)


   

1-Fluoronaphthalene

1-Fluoronaphthalene

C10H7F (146.0531754)


   

2-(1H-PYRAZOL-3-YL)PYRAZINE

2-(1H-PYRAZOL-3-YL)PYRAZINE

C7H6N4 (146.0592436)


   

1-aminocyclopentane-1-carbonitrile,hydrochloride

1-aminocyclopentane-1-carbonitrile,hydrochloride

C6H11ClN2 (146.0610716)


   

1H-Pyrrolo[2,3-b]pyridin-5-carbaldehyd

1H-Pyrrolo[2,3-b]pyridin-5-carbaldehyd

C8H6N2O (146.0480106)


   

imidazo[1,5-a]pyridine-3-carbaldehyde

imidazo[1,5-a]pyridine-3-carbaldehyde

C8H6N2O (146.0480106)


   

(2R)-1,2-Propanediamine dihydrochloride

(2R)-1,2-Propanediamine dihydrochloride

C3H12Cl2N2 (146.0377492)


   

3-(HYDRAZINO)PYRIDAZINE HYDROCHLORIDE

3-(HYDRAZINO)PYRIDAZINE HYDROCHLORIDE

C4H7ClN4 (146.0359212)


   

3-Cyanobenzamide

3-Cyanobenzamide

C8H6N2O (146.0480106)


   

4-Cyanobenzamide

4-Cyanobenzamide

C8H6N2O (146.0480106)


   

Quinazoline, 3-oxide

Quinazoline, 3-oxide

C8H6N2O (146.0480106)


   

VAL-083

Dianhydrogalactitol

C6H10O4 (146.057906)


C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

   

(S)-(-)-1,2-Diaminopropane dihydrochloride

(S)-(-)-1,2-Diaminopropane dihydrochloride

C3H12Cl2N2 (146.0377492)


   

1H-Pyrrolo[2,3-c]pyridine-7-carbaldehyde

1H-Pyrrolo[2,3-c]pyridine-7-carbaldehyde

C8H6N2O (146.0480106)


   

Butanedioic acid,2,3-dimethyl-, (2R,3S)-rel-

Butanedioic acid,2,3-dimethyl-, (2R,3S)-rel-

C6H10O4 (146.057906)


   

1,3-INDANDIONE

1,3-INDANDIONE

C9H6O2 (146.0367776)


   

Tetrahydro-2H-thiopyran-4-carboxylic acid

Tetrahydro-2H-thiopyran-4-carboxylic acid

C6H10O2S (146.04014800000002)


   

(1S,2R)-FMOC-2-AMINOCYCLOHEX-3-ENE-CARBOXYLIC ACID

(1S,2R)-FMOC-2-AMINOCYCLOHEX-3-ENE-CARBOXYLIC ACID

C7H5F3 (146.0343326)


   

Pyrrolo[1,2-a]pyrimidine-6-carboxaldehyde (9CI)

Pyrrolo[1,2-a]pyrimidine-6-carboxaldehyde (9CI)

C8H6N2O (146.0480106)


   

2-Propylmalonic acid

2-Propylmalonic acid

C6H10O4 (146.057906)


   

4-(1H-1,2,4-triazol-5-yl)pyridine

4-(1H-1,2,4-triazol-5-yl)pyridine

C7H6N4 (146.0592436)


   

Cyclopenta[c]pyran-7-carbaldehyde

Cyclopenta[c]pyran-7-carbaldehyde

C9H6O2 (146.0367776)


   

2-(2-Pyrrolyl)ethylamine Hydrochloride

2-(2-Pyrrolyl)ethylamine Hydrochloride

C6H11ClN2 (146.0610716)


   

Pyrazolo[1,5-a]pyridine-5-carboxaldehyde(9CI)

Pyrazolo[1,5-a]pyridine-5-carboxaldehyde(9CI)

C8H6N2O (146.0480106)


   

propanoyl propaneperoxoate

propanoyl propaneperoxoate

C6H10O4 (146.057906)


   

1H-Pyrrolo[2,3-c]pyridine-5-carbaldehyde

1H-Pyrrolo[2,3-c]pyridine-5-carbaldehyde

C8H6N2O (146.0480106)


   
   

3-(1,3-Dioxolan-2-yl)propanoic acid

3-(1,3-Dioxolan-2-yl)propanoic acid

C6H10O4 (146.057906)


   

3,5-dimethyl-1,3,5-oxadiazinane-4-thione

3,5-dimethyl-1,3,5-oxadiazinane-4-thione

C5H10N2OS (146.05138100000002)


   

1,4-Dihydro-1,6-naphthyridin-4-one

1,4-Dihydro-1,6-naphthyridin-4-one

C8H6N2O (146.0480106)


   

2-[1-(Mercaptomethyl)cyclopropyl]acetic acid

2-[1-(Mercaptomethyl)cyclopropyl]acetic acid

C6H10O2S (146.04014800000002)


   
   

(2-OXO-CYCLOHEXYL)-ACETICACIDMETHYLESTER

(2-OXO-CYCLOHEXYL)-ACETICACIDMETHYLESTER

C6H10O4 (146.057906)


   

2-(1,3-Thiazol-4-yl)ethanamine

2-(1,3-Thiazol-4-yl)ethanamine

C8H6N2O (146.0480106)


   

2-Amino-4-pyridinol hydrochloride (1:1)

2-Amino-4-pyridinol hydrochloride (1:1)

C5H7ClN2O (146.02468819999999)


   

hexanedioic acid

hexanedioic acid

C6H10O4 (146.057906)


   

7-Aminopyrido[2,3-b]pyrazine

7-Aminopyrido[2,3-b]pyrazine

C7H6N4 (146.0592436)


   

methyl 1,3-dioxane-5-carboxylate

methyl 1,3-dioxane-5-carboxylate

C6H10O4 (146.057906)


   

2-Aminopyridin-3-ol hydrochloride

2-Aminopyridin-3-ol hydrochloride

C5H7ClN2O (146.02468819999999)


   

METHYL 2,2,3,3-TETRAFLUOROPROPYL ETHER

METHYL 2,2,3,3-TETRAFLUOROPROPYL ETHER

C4H6F4O (146.0354754)


   

1H-Pyrazole-1-carboximidamide hydrochloride

1H-Pyrazole-1-carboximidamide hydrochloride

C4H7ClN4 (146.0359212)


   

Pyrido[2,3-b]pyrazin-8-amine (9CI)

Pyrido[2,3-b]pyrazin-8-amine (9CI)

C7H6N4 (146.0592436)


   

1-phenyltetrazole

1-phenyltetrazole

C7H6N4 (146.0592436)


   

3-Oxo-3-(3-pyridinyl)propanenitrile

3-Oxo-3-(3-pyridinyl)propanenitrile

C8H6N2O (146.0480106)


   

Pyrido[2,3-d]pyrimidin-7-amine

Pyrido[2,3-d]pyrimidin-7-amine

C7H6N4 (146.0592436)


   

Benzo[b]furan-7-carbaldehyde

Benzo[b]furan-7-carbaldehyde

C9H6O2 (146.0367776)


   

2-Ethyl-1H-imidazole-4,5-dicarbonitrile

2-Ethyl-1H-imidazole-4,5-dicarbonitrile

C7H6N4 (146.0592436)


   

azodicarboxylic acid dimethyl ester

azodicarboxylic acid dimethyl ester

C4H6N2O4 (146.0327556)


   

Imidazo[1,2-a]pyridine-7-carboxaldehyde (9CI)

Imidazo[1,2-a]pyridine-7-carboxaldehyde (9CI)

C8H6N2O (146.0480106)


   

2,4,6-Trifluorotoluene

2,4,6-Trifluorotoluene

C7H5F3 (146.0343326)


   

1,7-Naphthyridin-4(1H)-one

1,7-Naphthyridin-4(1H)-one

C8H6N2O (146.0480106)


   

Pyrido[2,3-b][1,4]oxazepine (9CI)

Pyrido[2,3-b][1,4]oxazepine (9CI)

C8H6N2O (146.0480106)


   

Pyrrolo[1,2-c]pyrimidine-3-carboxaldehyde (9CI)

Pyrrolo[1,2-c]pyrimidine-3-carboxaldehyde (9CI)

C8H6N2O (146.0480106)


   

Thiourea, N-[imino(methylamino)methyl]-N-methyl- (9CI)

Thiourea, N-[imino(methylamino)methyl]-N-methyl- (9CI)

C4H10N4S (146.062614)


   

Pyrido[4,3-b][1,4]oxazepine (9CI)

Pyrido[4,3-b][1,4]oxazepine (9CI)

C8H6N2O (146.0480106)


   

Diethyloxalate

Diethyl oxalate

C6H10O4 (146.057906)


   

Cyclopentanecarbonyl chloride, 1-methyl- (8CI,9CI)

Cyclopentanecarbonyl chloride, 1-methyl- (8CI,9CI)

C7H11ClO (146.0498386)


   

6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile

6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile

C7H6N4 (146.0592436)


   

3-FURANCARBOXIMIDAMIDE HYDROCHLORIDE

3-FURANCARBOXIMIDAMIDE HYDROCHLORIDE

C5H7ClN2O (146.02468819999999)


   

1H-Benzimidazole-2-carboxaldehyde

1H-Benzimidazole-2-carboxaldehyde

C8H6N2O (146.0480106)


   

Imidazo[1,2-a]pyridine-2-carbaldehyde

Imidazo[1,2-a]pyridine-2-carbaldehyde

C8H6N2O (146.0480106)


   

1H-Indazole-4-carbaldehyde

1H-Indazole-4-carbaldehyde

C8H6N2O (146.0480106)


   

1H-Indazole-5-carbaldehyde

1H-Indazole-5-carbaldehyde

C8H6N2O (146.0480106)


   

Indazole-6-carboxaldehyde

Indazole-6-carboxaldehyde

C8H6N2O (146.0480106)


   

N-(PHENYL)CYANOFORMAMIDE

N-(PHENYL)CYANOFORMAMIDE

C8H6N2O (146.0480106)


   

7-Azaindole-4-carboxaldehyde

7-Azaindole-4-carboxaldehyde

C8H6N2O (146.0480106)


   

1H-Pyrrolo[3,2-c]pyridine-2-carbaldehyde

1H-Pyrrolo[3,2-c]pyridine-2-carbaldehyde

C8H6N2O (146.0480106)


   

3-Piperidinecarbonitrile hydrochloride (1:1)

3-Piperidinecarbonitrile hydrochloride (1:1)

C6H11ClN2 (146.0610716)


   

5,6-Dihydroxy-4-hexanolide

5,6-Dihydroxy-4-hexanolide

C6H10O4 (146.057906)


   

VINYLMETHYLSILOXANE - DIMETHYLSILOXANE COPOLYMERS, TRIMETHYLSILOXY TERMINATED

VINYLMETHYLSILOXANE - DIMETHYLSILOXANE COPOLYMERS, TRIMETHYLSILOXY TERMINATED

C5H14OSi2 (146.05831540000003)


   

4-Fluorophthalonitrile

4-Fluorophthalonitrile

C8H3FN2 (146.028025)


   

2-prop-2-enylsulfanylpropanoic acid

2-prop-2-enylsulfanylpropanoic acid

C6H10O2S (146.04014800000002)


   

1-(Difluoromethyl)-3-fluorobenzene

1-(Difluoromethyl)-3-fluorobenzene

C7H5F3 (146.0343326)


   

1,5-Naphthyridin-3-ol

1,5-Naphthyridin-3-ol

C8H6N2O (146.0480106)


   
   

1-(1H-Imidazol-4-yl)ethanone hydrochloride (1:1)

1-(1H-Imidazol-4-yl)ethanone hydrochloride (1:1)

C5H7ClN2O (146.02468819999999)


   

3-Ethyl-4-methyl-1H-pyrazole hydrochloride

3-Ethyl-4-methyl-1H-pyrazole hydrochloride

C6H11ClN2 (146.0610716)


   

Pyrido[3,4-e]-1,2,4-triazine, 5-methyl- (9CI)

Pyrido[3,4-e]-1,2,4-triazine, 5-methyl- (9CI)

C7H6N4 (146.0592436)


   

1-BENZOFURAN-6-CARBALDEHYDE

1-BENZOFURAN-6-CARBALDEHYDE

C9H6O2 (146.0367776)


   

Quinazoline, 1-oxide (7CI,9CI)

Quinazoline, 1-oxide (7CI,9CI)

C8H6N2O (146.0480106)


   

2-(5-Mercapto-tetrazol-1-yl)-ethano; l

2-(5-Mercapto-tetrazol-1-yl)-ethano; l

C3H6N4OS (146.02623060000002)


   

4,6-Pyrimidinediamine,hydrochloride (1:1)

4,6-Pyrimidinediamine,hydrochloride (1:1)

C4H7ClN4 (146.0359212)


   

1-(1H-PYRAZOL-5-YL)ETHAN-1-ONE HYDROCHLORIDE

1-(1H-PYRAZOL-5-YL)ETHAN-1-ONE HYDROCHLORIDE

C5H7ClN2O (146.02468819999999)


   

2-(1H-1,2,4-Triazol-3-yl)pyridine

2-(1H-1,2,4-Triazol-3-yl)pyridine

C7H6N4 (146.0592436)


   

2-AMINO-2-(3,3-DIFLUOROCYCLOBUTYL)ACETONITRILE

2-AMINO-2-(3,3-DIFLUOROCYCLOBUTYL)ACETONITRILE

C6H8F2N2 (146.0655512)


   
   

1H-1,2,3-Triazol-5-amine,4-hydrazino-1-mercapto-(9CI)

1H-1,2,3-Triazol-5-amine,4-hydrazino-1-mercapto-(9CI)

C2H6N6S (146.0374636)


   

2-(1H-Imidazol-2-yl)pyrazine

2-(1H-Imidazol-2-yl)pyrazine

C7H6N4 (146.0592436)


   

2-(1H-Imidazol-2-yl)pyrimidine

2-(1H-Imidazol-2-yl)pyrimidine

C7H6N4 (146.0592436)


   

2-Chloro-1-cyclopentylethanone

2-Chloro-1-cyclopentylethanone

C7H11ClO (146.0498386)


   

1,7-Naphthyridin-8-ol

1,7-Naphthyridin-8-ol

C8H6N2O (146.0480106)


   

3-aminoisoindol-1-one

3-aminoisoindol-1-one

C8H6N2O (146.0480106)


   

PYRAZOLO[1,5-A]PYRIDINE-7-CARBOXALDEHYDE

PYRAZOLO[1,5-A]PYRIDINE-7-CARBOXALDEHYDE

C8H6N2O (146.0480106)


   

Pyrrolo[1,2-a]pyrazine-6-carboxaldehyde(9CI)

Pyrrolo[1,2-a]pyrazine-6-carboxaldehyde(9CI)

C8H6N2O (146.0480106)


   
   

Succinic acid, epoxymethyl- (7CI)

Succinic acid, epoxymethyl- (7CI)

C5H6O5 (146.0215226)


   

cyclopentylacetyl chloride

cyclopentylacetyl chloride

C7H11ClO (146.0498386)


   

4-CARBOXYLBENZOCYCLOBUTENE

4-CARBOXYLBENZOCYCLOBUTENE

C9H6O2 (146.0367776)


   

3,6-pyridazinediamine, monohydrochloride

3,6-pyridazinediamine, monohydrochloride

C4H7ClN4 (146.0359212)


   

2-Acetyl-4-cyanopyridine

2-Acetyl-4-cyanopyridine

C8H6N2O (146.0480106)


   

Tetrahydro-2H-thiopyran-3-carboxylic acid

Tetrahydro-2H-thiopyran-3-carboxylic acid

C6H10O2S (146.04014800000002)


   

Methyl 4-methoxyacetoacetate

Methyl 4-methoxyacetoacetate

C6H10O4 (146.057906)


   

glycol diacetate

Ethylene glycol diacetate

C6H10O4 (146.057906)


   

Conduritol a

(1R,2S,3R,4S)-5-Cyclohexene-1,2,3,4-tetrol

C6H10O4 (146.057906)


A conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors

   

FURAN-2-CARBOXIMIDAMIDE HYDROCHLORIDE

FURAN-2-CARBOXIMIDAMIDE HYDROCHLORIDE

C5H7ClN2O (146.02468819999999)


   

2-Fluoroterephthalonitrile

2-Fluoroterephthalonitrile

C8H3FN2 (146.028025)


   

3-(Chloromethyl)-5-ethyl-1,2,4-oxadiazole

3-(Chloromethyl)-5-ethyl-1,2,4-oxadiazole

C5H7ClN2O (146.02468819999999)


   

Pyrido[2,3-d]pyrimidin-2-amine

Pyrido[2,3-d]pyrimidin-2-amine

C7H6N4 (146.0592436)


   

Imidazo[1,2-a]pyridine-8-carbaldehyde

Imidazo[1,2-a]pyridine-8-carbaldehyde

C8H6N2O (146.0480106)


   

2,2-Dimethyl-1,3-Dioxolane-4-Carboxylic Acid

2,2-Dimethyl-1,3-Dioxolane-4-Carboxylic Acid

C6H10O4 (146.057906)


   

2-Hydroxypentanedioate

2-Hydroxypentanedioate

C5H6O5-2 (146.0215226)


   

3-Oxo-3-ureidopropanoic acid

3-Oxo-3-ureidopropanoic acid

C4H6N2O4 (146.0327556)


   
   

Allyl prop-1-enyl disulfide

1-Propenyl 2-propenyl disulfide

C6H10S2 (146.02239)


(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.

   

Dianhydrodulcitol

Dianhydrodulcitol

C6H10O4 (146.057906)


D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

   
   

(+)-Conduritol B

(+)-Conduritol B

C6H10O4 (146.057906)


D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors

   

(-)-Conduritol B

(-)-Conduritol B

C6H10O4 (146.057906)


D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D004791 - Enzyme Inhibitors

   

6-Hydroxy-2-oxohexanoic acid

6-Hydroxy-2-oxohexanoic acid

C6H10O4 (146.057906)


   

2-Methyl-3-oxobutanedioic acid

2-Methyl-3-oxobutanedioic acid

C5H6O5 (146.0215226)


   

Disulfide, di-1-propenyl

Disulfide, di-1-propenyl

C6H10S2 (146.02239)


   

4-Cyanobenzaldoxime

4-Cyanobenzaldoxime

C8H6N2O (146.0480106)


   

Rattex

2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone

C9H6O2 (146.0367776)


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.

   

95-92-1

InChI=1\C6H10O4\c1-3-9-5(7)6(8)10-4-2\h3-4H2,1-2H

C6H10O4 (146.057906)


   

LS-406

InChI=1\C6H10O4\c1-9-5(7)3-4-6(8)10-2\h3-4H2,1-2H

C6H10O4 (146.057906)


   

NSC-17391

InChI=1\C5H6O5\c6-3(5(9)10)1-2-4(7)8\h1-2H2,(H,7,8)(H,9,10

C5H6O5 (146.0215226)


   

AI3-35128

4-01-00-02098 (Beilstein Handbook Reference)

C6H10S2 (146.02239)


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

Phenylacetylene monocarboxylic acid

C9H6O2 (146.0367776)


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.

   

FR-0632

Glutaric acid, monomethyl ester (8CI)

C6H10O4 (146.057906)


5-Methoxy-5-oxopentanoic acid is an endogenous metabolite. 5-Methoxy-5-oxopentanoic acid is an endogenous metabolite.

   

(E)-2-Propenyl-1-propenyl disulfide

3-[(1E)-prop-1-en-1-yldisulfanyl]prop-1-ene

C6H10S2 (146.02239)


(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

C6H10S2 (146.02239)


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

Diallyl disulfide

C6H10S2 (146.02239)


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].

   

alpha-Ketoglutarate cyanohydrin

alpha-Ketoglutaric acid cyanohydrin

C5H6O5 (146.0215226)


   

glutamate

glutamate

C5H8NO4- (146.0453308)


D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids

   

(2R)-2-hydroxypentanedioate

(2R)-2-hydroxypentanedioate

C5H6O5-2 (146.0215226)


   

(2S)-2-hydroxypentanedioate

(2S)-2-hydroxypentanedioate

C5H6O5-2 (146.0215226)


   

(2R,3S)-3-Methylmalate

(2R,3S)-3-Methylmalate

C5H6O5-2 (146.0215226)


   

L-glutamate(1-)

L-glutamate(1-)

C5H8NO4- (146.0453308)


An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group

   
   

(S)-2-Methylmalate

(S)-2-Methylmalate

C5H6O5-2 (146.0215226)


   

(R)-2-Methylmalate

(R)-2-Methylmalate

C5H6O5-2 (146.0215226)


   

threo-3-methyl-L-aspartate(1-)

threo-3-methyl-L-aspartate(1-)

C5H8NO4- (146.0453308)


Conjugate base of threo-3-methyl-L-aspartic acid.

   

(2R)-2-ammoniopentanedioate

(2R)-2-ammoniopentanedioate

C5H8NO4- (146.0453308)


   

3-Aminopentanedioate

3-Aminopentanedioate

C5H8NO4- (146.0453308)


   

N-(carboxylatomethyl)-D-alanine

N-(carboxylatomethyl)-D-alanine

C5H8NO4- (146.0453308)


   

N-hydroxy-N-isopropyloxamate, IpOHA

N-hydroxy-N-isopropyloxamate, IpOHA

C5H8NO4- (146.0453308)


   
   

2-Methylaspartate

2-Methylaspartate

C5H8NO4- (146.0453308)


   

3-(Carboxymethyl-amino)-propanoate

3-(Carboxymethyl-amino)-propanoate

C5H8NO4- (146.0453308)


   

(R)-4-dehydropantoic acid

(R)-4-dehydropantoic acid

C6H10O4 (146.057906)


   
   

(2R)-2-(methylazaniumyl)butanedioate

(2R)-2-(methylazaniumyl)butanedioate

C5H8NO4- (146.0453308)


   

4-deoxy-L-fucono-1,5-lactone

4-deoxy-L-fucono-1,5-lactone

C6H10O4 (146.057906)


   

(Z)-2-hydroxypent-2-enedioic acid

(Z)-2-hydroxypent-2-enedioic acid

C5H6O5 (146.0215226)


   

(2S)-2-acetamido-3-hydroxypropanoate

(2S)-2-acetamido-3-hydroxypropanoate

C5H8NO4- (146.0453308)


   

(2R)-2-acetamido-3-hydroxypropanoate

(2R)-2-acetamido-3-hydroxypropanoate

C5H8NO4- (146.0453308)


   

2-Hydroxy-3-methylbutanedioate

2-Hydroxy-3-methylbutanedioate

C5H6O5-2 (146.0215226)


   

3-Hydroxypentanedioate

3-Hydroxypentanedioate

C5H6O5-2 (146.0215226)


   

Mevaldic acid

Mevaldic acid

C6H10O4 (146.057906)


   

Thiomorpholine-3-carboxylate

Thiomorpholine-3-carboxylate

C5H8NO2S- (146.0275728)


   

2-(Carboxyethoxy)propanal

2-(Carboxyethoxy)propanal

C6H10O4 (146.057906)


An oxo carboxylic acid that is propanal substituted by a carboxyethoxy group at position 2.

   

dehydro-L-arabinono-1,4-lactone

dehydro-L-arabinono-1,4-lactone

C5H6O5 (146.0215226)


   

(R)-2-methyl-3-oxosuccinic acid

(R)-2-methyl-3-oxosuccinic acid

C5H6O5 (146.0215226)


   

alpha-ketoglutarate-13C4

alpha-ketoglutarate-13C4

C5H6O5 (146.0215226)


   

2-Hydroxy-2-pentenedioic acid

2-Hydroxy-2-pentenedioic acid

C5H6O5 (146.0215226)


   

erythro-3-methyl-L-aspartate(1-)

erythro-3-methyl-L-aspartate(1-)

C5H8NO4- (146.0453308)


   

Ethylene glycol dideuteroacetyl ester

Ethylene glycol dideuteroacetyl ester

C6H10O4 (146.057906)


   

2-Oxoglutaric acid

2-Ketoglutaric Acid-13C1

C5H6O5 (146.0215226)


An oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle.

   

2-dehydropantoate

2-dehydropantoate

C6H10O4 (146.057906)


   

2-aceto-2-hydroxybutanoate

2-aceto-2-hydroxybutanoate

C6H10O4 (146.057906)


   

(2S)-2-Ethyl-2-hydroxy-3-oxobutanoic acid

(2S)-2-Ethyl-2-hydroxy-3-oxobutanoic acid

C6H10O4 (146.057906)


   

Dehydro-D-arabinono-1,4-lactone

2(5H)-Furanone,3,4-dihydroxy-5-(hydroxymethyl)-,(5R)-

C5H6O5 (146.0215226)


A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer).

   

4-methoxy-2,4-dioxobutanoic acid

4-methoxy-2,4-dioxobutanoic acid

C5H6O5 (146.0215226)


   

5-hydroxy-2,4-dioxopentanoic acid

5-hydroxy-2,4-dioxopentanoic acid

C5H6O5 (146.0215226)


   

3-oxopentanedioic acid

3-oxopentanedioic acid

C5H6O5 (146.0215226)


   

citramalate(2-)

citramalate(2-)

C5H6O5 (146.0215226)


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-)

L-citramalate(2-)

C5H6O5 (146.0215226)


A citramalate(2-) that is the conjugate acid of L-citramalic acid.

   

D-glutamate(1-)

D-glutamate(1-)

C5H8NO4 (146.0453308)


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-)

2-hydroxyglutarate(2-)

C5H6O5 (146.0215226)


A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid.

   

(S)-4-hydroxy-2-oxohexanoic acid

(S)-4-hydroxy-2-oxohexanoic acid

C6H10O4 (146.057906)


An optically active form of 4-hydroxy-2-oxohexanoic acid having 4S-configuration.

   

DIMETHYL SUCCINATE

DIMETHYL SUCCINATE

C6H10O4 (146.057906)


   

Benzotrifluoride

Benzotrifluoride

C7H5F3 (146.0343326)


   
   

2-Benzofurancarboxaldehyde

Benzo[b]furan-2-carboxaldehyde

C9H6O2 (146.0367776)


   

quinoxalin-2-ol

quinoxalin-2-ol

C8H6N2O (146.0480106)


A hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2.

   

4-Ethoxy-4-oxobutanoic acid

4-Ethoxy-4-oxobutanoic acid

C6H10O4 (146.057906)


   
   

2-Ethylsuccinic acid

2-Ethylbutanedioic acid

C6H10O4 (146.057906)


   

2-methyl-1,3-thiazolidine-2-carboxamide

2-methyl-1,3-thiazolidine-2-carboxamide

C5H10N2OS (146.05138100000002)


A thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2.

   

3-hydroxyglutarate(2-)

3-hydroxyglutarate(2-)

C5H6O5 (146.0215226)


A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-hydroxyglutaric acid; major species at pH 7.3.

   

(S)-3-hydroxy-3-methyl-2-oxopentanoic acid

(S)-3-hydroxy-3-methyl-2-oxopentanoic acid

C6H10O4 (146.057906)


The S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid.

   

2-Dehydropantoic acid

2-Dehydropantoic acid

C6H10O4 (146.057906)


An oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group.

   

(S)-2-hydroxyglutarate(2-)

(S)-2-hydroxyglutarate(2-)

C5H6O5 (146.0215226)


A 2-hydroxyglutarate(2-) that has (2S)-configuration.

   

(S)-2-acetyl-2-hydroxybutanoic acid

(S)-2-acetyl-2-hydroxybutanoic acid

C6H10O4 (146.057906)


A 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer).

   

isoglutamate(1-)

isoglutamate(1-)

C5H8NO4 (146.0453308)


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-)

glutamate(1-)

C5H8NO4 (146.0453308)


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-)

D-citramalate(2-)

C5H6O5 (146.0215226)


A citramalate(2-) that is the conjugate base of D-citramalic acid.

   

3-methylmalate(2-)

3-methylmalate(2-)

C5H6O5 (146.0215226)


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-)

(R)-2-hydroxyglutarate(2-)

C5H6O5 (146.0215226)


A 2-hydroxyglutarate(2-) that has (2R)-configuration.

   

D-erythro-3-methylmalate(2-)

D-erythro-3-methylmalate(2-)

C5H6O5 (146.0215226)


Dianion of D-erythro-3-methylmalic acid.

   

Dimethylsuccinic acid

Dimethylsuccinic acid

C6H10O4 (146.057906)


   

2-Oxo-4-hydroxyhexanoic acid

2-Oxo-4-hydroxyhexanoic acid

C6H10O4 (146.057906)


   

Oxohydroxyhexanoic acid

Oxohydroxyhexanoic acid

C6H10O4 (146.057906)


   

Dehydropantoic acid

Dehydropantoic acid

C6H10O4 (146.057906)


   
   

3-TYP

3-TYP

C7H6N4 (146.0592436)


3-TYP is an inhibitor of SIRT3 (IC50: ~377 μM) and an inhibitor of Methionine Adenosyltransferase (MAT) 2 and Indoleamine 2,3-Dioxygenase (IDO). There may be many off-target sites for 3-TYP that need to be examined, such as NAD-dependent enzymes, including dehydrogenases[1][2][3].

   

4-(hydroxymethyl)cyclopent-4-ene-1,2,3-triol

4-(hydroxymethyl)cyclopent-4-ene-1,2,3-triol

C6H10O4 (146.057906)


   

(1s,2r,3s,4s)-cyclohex-5-ene-1,2,3,4-tetrol

(1s,2r,3s,4s)-cyclohex-5-ene-1,2,3,4-tetrol

C6H10O4 (146.057906)


   

3,4-dihydroxy-5-(hydroxymethyl)-5h-furan-2-one

3,4-dihydroxy-5-(hydroxymethyl)-5h-furan-2-one

C5H6O5 (146.0215226)


   

(1s,2s,3r)-4-(hydroxymethyl)cyclopent-4-ene-1,2,3-triol

(1s,2s,3r)-4-(hydroxymethyl)cyclopent-4-ene-1,2,3-triol

C6H10O4 (146.057906)


   

1-(prop-1-en-1-yldisulfanyl)prop-1-ene

1-(prop-1-en-1-yldisulfanyl)prop-1-ene

C6H10S2 (146.02239)


   

(2e)-5-hydroxy-3-methoxypent-2-enoic acid

(2e)-5-hydroxy-3-methoxypent-2-enoic acid

C6H10O4 (146.057906)


   

(4s)-3-(buta-1,3-diyn-1-yl)-4-hydroxycyclopent-2-en-1-one

(4s)-3-(buta-1,3-diyn-1-yl)-4-hydroxycyclopent-2-en-1-one

C9H6O2 (146.0367776)


   

2-hydroxy-2-(methoxymethyl)oxolan-3-one

2-hydroxy-2-(methoxymethyl)oxolan-3-one

C6H10O4 (146.057906)


   

(3r)-3-hydroxy-5-oxooxolane-3-carboxylic acid

(3r)-3-hydroxy-5-oxooxolane-3-carboxylic acid

C5H6O5 (146.0215226)


   

(2s,5s)-5-hydroxy-2-(hydroxymethyl)oxan-4-one

(2s,5s)-5-hydroxy-2-(hydroxymethyl)oxan-4-one

C6H10O4 (146.057906)


   

3-nitro-2h-1,2,3-triazole-1,5-diamine

3-nitro-2h-1,2,3-triazole-1,5-diamine

C2H6N6O2 (146.0552216)


   

(1r,2s,3s,4s)-cyclohex-5-ene-1,2,3,4-tetrol

(1r,2s,3s,4s)-cyclohex-5-ene-1,2,3,4-tetrol

C6H10O4 (146.057906)


   

2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethanol

2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethanol

C6H10O4 (146.057906)


   

(5r)-3,4-dihydroxy-5-(hydroxymethyl)-5h-furan-2-one

(5r)-3,4-dihydroxy-5-(hydroxymethyl)-5h-furan-2-one

C5H6O5 (146.0215226)


   

methyl octa-2,4,6-triynoate

methyl octa-2,4,6-triynoate

C9H6O2 (146.0367776)


   

3-(prop-1-en-1-yldisulfanyl)prop-1-ene

3-(prop-1-en-1-yldisulfanyl)prop-1-ene

C6H10S2 (146.02239)


   

3-(acetyloxy)-2-methylpropanoic acid

3-(acetyloxy)-2-methylpropanoic acid

C6H10O4 (146.057906)


   

(1e)-1-[(1e)-prop-1-en-1-yldisulfanyl]prop-1-ene

(1e)-1-[(1e)-prop-1-en-1-yldisulfanyl]prop-1-ene

C6H10S2 (146.02239)


   

(1r,2s,3r,4s)-cyclohex-5-ene-1,2,3,4-tetrol

(1r,2s,3r,4s)-cyclohex-5-ene-1,2,3,4-tetrol

C6H10O4 (146.057906)


   

2-(hydroxymethyl)-2-methyl-3-oxobutanoic acid

2-(hydroxymethyl)-2-methyl-3-oxobutanoic acid

C6H10O4 (146.057906)


   

5-hydroxy-2-(hydroxymethyl)oxan-4-one

5-hydroxy-2-(hydroxymethyl)oxan-4-one

C6H10O4 (146.057906)


   

3-(buta-1,3-diyn-1-yl)-4-hydroxycyclopent-2-en-1-one

3-(buta-1,3-diyn-1-yl)-4-hydroxycyclopent-2-en-1-one

C9H6O2 (146.0367776)


   

(1r,2r,3r,4s)-cyclohex-5-ene-1,2,3,4-tetrol

(1r,2r,3r,4s)-cyclohex-5-ene-1,2,3,4-tetrol

C6H10O4 (146.057906)


   

[(1r,2r)-2-carboxylatocyclopropyl]dimethylsulfanium

[(1r,2r)-2-carboxylatocyclopropyl]dimethylsulfanium

C6H10O2S (146.04014800000002)


   

3-hydroxy-5-oxooxolane-3-carboxylic acid

3-hydroxy-5-oxooxolane-3-carboxylic acid

C5H6O5 (146.0215226)