1.02020-04-17 19:11:37 UTC2020-12-07 19:11:38 UTCCDB0051233-Methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acid, also known as 3-methyl-2-oxopentanoate or α-keto-β-methyl-N-valeric acid, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 3-Methyl-2-oxovaleric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-oxovaleric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 3-Methyl-2-oxovaleric acid has been detected, but not quantified in, several different foods, such as alcoholic beverages, asparagus, cocoa and cocoa products, green vegetables, and milk and milk products. This could make 3-methyl-2-oxovaleric acid a potential biomarker for the consumption of these foods. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. 3-Methyl-2-oxovaleric acid is a potentially toxic compound. A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. 3-Methyl-2-oxovaleric acid, with regard to humans, has been found to be associated with several diseases such as colorectal cancer, prosthesis/missing teeth, attachment loss, and missing teeth; 3-methyl-2-oxovaleric acid has also been linked to the inborn metabolic disorder maple syrup urine disease. Used as a clinical marker for maple syrup urine disease (MSUD). 3-Methyl-2-oxovaleric acid is expected to be in Cannabis as all living plants are known to produce and metabolize it.2-oxo-3-Methyl-N-valeric acid2-oxo-3-Methylpentanoic acid2-oxo-3-Methylvalerate2-oxo-3-Methylvaleric acid2-Oxoisoleucine2-Oxokolavenic acid3-Ethyl-3-methylpyruvic acid3-Methyl-2-oxopentanoic acidalpha-Keto-beta-methyl-N-valeric acidalpha-Keto-beta-methylvaleric acidalpha-oxo-beta-Methyl-N-valeric acidalpha-oxo-beta-Methylvaleric acidKetoisoleucine2-oxo-3-Methyl-N-valerate2-oxo-3-Methylpentanoate2-Oxokolavenate3-Ethyl-3-methylpyruvate3-Methyl-2-oxopentanoatea-Keto-b-methyl-N-valeratea-Keto-b-methyl-N-valeric acidalpha-Keto-beta-methyl-N-valerateΑ-keto-β-methyl-N-valerateΑ-keto-β-methyl-N-valeric acida-Keto-b-methylvaleratea-Keto-b-methylvaleric acidalpha-Keto-beta-methylvalerateΑ-keto-β-methylvalerateΑ-keto-β-methylvaleric acida-oxo-b-Methyl-N-valeratea-oxo-b-Methyl-N-valeric acidalpha-oxo-beta-Methyl-N-valerateΑ-oxo-β-methyl-N-valerateΑ-oxo-β-methyl-N-valeric acida-oxo-b-Methylvaleratea-oxo-b-Methylvaleric acidalpha-oxo-beta-MethylvalerateΑ-oxo-β-methylvalerateΑ-oxo-β-methylvaleric acid3-Methyl-2-oxovalerate(3R)-3-Methyl-2-oxopentanoate(3R)-3-Methyl-2-oxopentanoic acid(R)-3-Methyl-2-oxopentanoate(R)-3-Methyl-2-oxopentanoic acid(S)-3-Methyl-2-oxopentanoate(S)-3-Methyl-2-oxopentanoic acid2-Keto-3-methylvalerate2-Keto-3-methylvaleric acid3-Methyl-2-oxo-pentanoate3-Methyl-2-oxo-pentanoic acid3-Methyl-2-oxo-valerate3-Methyl-2-oxo-valeric acid3-Methyl-2-oxovaleric2-Keto methylvalerateKMVAalpha-Keto-beta-methylvaleric acid, calcium salt, (S)-isomeralpha-Keto-beta-methylvaleric acid, monosodium salt, (S)-isomeralpha-Keto-beta-methylvaleric acid, (S)-isomeralpha-Keto-beta-methylvaleric acid, calcium saltalpha-Keto-beta-methylvaleric acid, sodium salt, (+-)-isomeralpha-Keto-beta-methylvaleric acid, (+-)-isomeralpha-Keto-beta-methylvaleric acid, sodium saltC6H10O3130.14130.0633-methyl-2-oxopentanoic acid3-methyl-2-oxopentanoic acid1460-34-0CCC(C)C(=O)C(O)=OInChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)JVQYSWDUAOAHFM-UHFFFAOYSA-N belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.Short-chain keto acids and derivativesOrganic compoundsOrganic acids and derivativesKeto acids and derivativesShort-chain keto acids and derivativesAliphatic acyclic compoundsAlpha-hydroxy ketonesAlpha-keto acids and derivativesCarboxylic acidsHydrocarbon derivativesMethyl-branched fatty acidsMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundAlpha-hydroxy ketoneAlpha-keto acidBranched fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeFatty acylHydrocarbon derivativeKetoneMethyl-branched fatty acidMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundShort-chain keto acid2-oxo monocarboxylic acidwater_solubility915.5 mg/mLlogp1.00logs-1.12logp1.75pka_strongest_acidic3.52pka_strongest_basic-9.7iupac3-methyl-2-oxopentanoic acidaverage_mass130.14mono_mass130.063smilesCCC(C)C(=O)C(O)=OformulaC6H10O3inchiInChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)inchikeyJVQYSWDUAOAHFM-UHFFFAOYSA-Npolar_surface_area54.37refractivity31.79polarizability13.09rotatable_bond_count3acceptor_count3donor_count1physiological_charge-1formal_charge0number_of_rings0bioavailability1rule_of_fiveYesghose_filterYesveber_ruleYesmddr_like_ruleYesC0346546FDB0214474735932356625478