1.0 2016-09-30 22:31:31 UTC 2020-05-21 16:28:45 UTC BMDB0000491 BMDB00491 3-Methyl-2-oxovaleric acid 2-oxo-3-Methyl-N-valeric acid 2-oxo-3-Methylpentanoic acid 2-oxo-3-Methylvalerate 2-oxo-3-Methylvaleric acid 2-Oxoisoleucine 2-Oxokolavenic acid 3-Ethyl-3-methylpyruvic acid 3-Methyl-2-oxopentanoic acid alpha-Keto-beta-methyl-N-valeric acid alpha-Keto-beta-methylvaleric acid alpha-oxo-beta-Methyl-N-valeric acid alpha-oxo-beta-Methylvaleric acid Ketoisoleucine 2-oxo-3-Methyl-N-valerate 2-oxo-3-Methylpentanoate 2-Oxokolavenate 3-Ethyl-3-methylpyruvate 3-Methyl-2-oxopentanoate a-Keto-b-methyl-N-valerate a-Keto-b-methyl-N-valeric acid alpha-Keto-beta-methyl-N-valerate Α-keto-β-methyl-N-valerate Α-keto-β-methyl-N-valeric acid a-Keto-b-methylvalerate a-Keto-b-methylvaleric acid alpha-Keto-beta-methylvalerate Α-keto-β-methylvalerate Α-keto-β-methylvaleric acid a-oxo-b-Methyl-N-valerate a-oxo-b-Methyl-N-valeric acid alpha-oxo-beta-Methyl-N-valerate Α-oxo-β-methyl-N-valerate Α-oxo-β-methyl-N-valeric acid a-oxo-b-Methylvalerate a-oxo-b-Methylvaleric acid alpha-oxo-beta-Methylvalerate Α-oxo-β-methylvalerate Α-oxo-β-methylvaleric acid 3-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 acid 2-Keto-3-methylvalerate 2-Keto-3-methylvaleric acid 3-Methyl-2-oxo-pentanoate 3-Methyl-2-oxo-pentanoic acid 3-Methyl-2-oxo-valerate 3-Methyl-2-oxo-valeric acid 3-Methyl-2-oxovaleric 2-Keto methylvalerate KMVA alpha-Keto-beta-methylvaleric acid, calcium salt, (S)-isomer alpha-Keto-beta-methylvaleric acid, monosodium salt, (S)-isomer alpha-Keto-beta-methylvaleric acid, (S)-isomer alpha-Keto-beta-methylvaleric acid, calcium salt alpha-Keto-beta-methylvaleric acid, sodium salt, (+-)-isomer alpha-Keto-beta-methylvaleric acid, (+-)-isomer alpha-Keto-beta-methylvaleric acid, sodium salt C6H10O3 130.1418 130.062994186 3-methyl-2-oxopentanoic acid 3-methyl-2-oxopentanoic acid 1460-34-0 CCC(C)C(=O)C(O)=O InChI=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. Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives Alpha-hydroxy ketones Alpha-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha-hydroxy ketone Alpha-keto acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Hydrocarbon derivative Ketone Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Short-chain keto acid Aliphatic acyclic compounds 2-oxo monocarboxylic acid Solid water_solubility 915.5 mg/mL logp 1.00 ALOGPS logs -1.12 ALOGPS logp 1.75 ChemAxon pka_strongest_acidic 3.52 ChemAxon pka_strongest_basic -9.7 ChemAxon iupac 3-methyl-2-oxopentanoic acid ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CCC(C)C(=O)C(O)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) ChemAxon inchikey JVQYSWDUAOAHFM-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 31.79 ChemAxon polarizability 13.09 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Valine, Leucine, and Isoleucine Degradation SMP0087234 Specdb::NmrOneD 1392 Specdb::NmrOneD 302785 Specdb::NmrOneD 302786 Specdb::NmrOneD 302787 Specdb::NmrOneD 302788 Specdb::NmrOneD 302789 Specdb::NmrOneD 302790 Specdb::NmrOneD 302791 Specdb::NmrOneD 302792 Specdb::NmrOneD 302793 Specdb::NmrOneD 302794 Specdb::NmrOneD 302795 Specdb::NmrOneD 302796 Specdb::NmrOneD 302797 Specdb::NmrOneD 302798 Specdb::NmrOneD 302799 Specdb::NmrOneD 302800 Specdb::NmrOneD 302801 Specdb::NmrOneD 302802 Specdb::NmrOneD 302803 Specdb::NmrOneD 302804 Specdb::CMs 558 Specdb::CMs 559 Specdb::CMs 560 Specdb::CMs 561 Specdb::CMs 18742 Specdb::CMs 30071 Specdb::CMs 30072 Specdb::CMs 30327 Specdb::CMs 30328 Specdb::CMs 30580 Specdb::CMs 30581 Specdb::CMs 37566 Specdb::NmrTwoD 1336 Specdb::MsMs 710 Specdb::MsMs 711 Specdb::MsMs 712 Specdb::MsMs 307627 Specdb::MsMs 307628 Specdb::MsMs 307629 Specdb::MsMs 351619 Specdb::MsMs 351620 Specdb::MsMs 351621 Specdb::MsMs 438616 Specdb::MsMs 438689 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C03465 46 FDB021447 47 35932 35662 5478 Kondo, Shigeo; Sudo, Tetsuji; Ogiwara, Mitsuo; Takeuchi, Hiroshi. a-Oxo-b-methyl-n-valeric acid and its salts. Jpn. Kokai Tokkyo Koho (1979), 3 pp. BMDBP00227 Branched-chain-amino-acid aminotransferase, mitochondrial Q5EA40 BCAT2 Enzyme BMDBP00637 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial P11178 BCKDHA Enzyme BMDBP00638 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial P21839 BCKDHB Enzyme