1.0 2016-10-03 18:12:27 UTC 2020-05-21 16:27:14 UTC BMDB0010717 BMDB10717 3-Oxohexanoic acid 3-Oxohexanoic acid, also known as 3-oxohexanoic acid, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxohexanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxohexanoic acid exists in all eukaryotes, ranging from yeast to humans. 3-Oxohexanoic acid participates in a number of enzymatic reactions, within cattle. In particular, 3-Oxohexanoic acid can be biosynthesized from butyric acid and malonic acid through its interaction with the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-Oxohexanoic acid can be converted into (R)-3-hydroxyhexanoic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In cattle, 3-oxohexanoic acid is involved in the metabolic pathway called fatty acid biosynthesis pathway. 3-Oxohexanoate C6H10O3 130.1418 130.062994186 3-oxohexanoic acid 3-oxohexanoic acid 4380-91-0 CCCC(=O)CC(O)=O InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9) BDCLDNALSPBWPQ-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Medium-chain keto acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds 3-oxo monocarboxylic acid Oxo fatty acids Oxo fatty acids Solid logp 0.43 ALOGPS logs -0.58 ALOGPS logp 1.14 ChemAxon pka_strongest_acidic 4.37 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 3-oxohexanoic acid ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CCCC(=O)CC(O)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9) ChemAxon inchikey BDCLDNALSPBWPQ-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 31.77 ChemAxon polarizability 13.11 ChemAxon rotatable_bond_count 4 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 Fatty Acid Biosynthesis SMP0087257 Specdb::CMs 3077 Specdb::CMs 39525 Specdb::CMs 171236 Specdb::MsMs 182817 Specdb::MsMs 182818 Specdb::MsMs 182819 Specdb::MsMs 183165 Specdb::MsMs 183166 Specdb::MsMs 183167 Specdb::MsMs 2453356 Specdb::MsMs 2453357 Specdb::MsMs 2453358 Specdb::MsMs 2484762 Specdb::MsMs 2484763 Specdb::MsMs 2484764 Specdb::NmrOneD 92532 Specdb::NmrOneD 92533 Specdb::NmrOneD 92534 Specdb::NmrOneD 92535 Specdb::NmrOneD 92536 Specdb::NmrOneD 92537 Specdb::NmrOneD 92538 Specdb::NmrOneD 92539 Specdb::NmrOneD 92540 Specdb::NmrOneD 92541 Specdb::NmrOneD 92542 Specdb::NmrOneD 92543 Specdb::NmrOneD 92544 Specdb::NmrOneD 92545 Specdb::NmrOneD 92546 Specdb::NmrOneD 92547 Specdb::NmrOneD 92548 Specdb::NmrOneD 92549 Specdb::NmrOneD 92550 Specdb::NmrOneD 92551 Specdb::MsIr 2465 Specdb::MsIr 2466 Specdb::MsIr 2467 388729 439658 FDB027867 C02122 28422 BMDBP00368 Fatty acid synthase Q71SP7 FASN Enzyme