2.0 2012-05-31 14:26:51 -0600 2015-06-03 17:19:17 -0600 ECMDB20089 M2MDB000937 4-Hydroxy-2-oxohexanoic acid 4-hydroxy-2-oxohexanoic acid is a member of the chemical class known as Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2-Oxo-4-hydroxy-hexanoate 2-Oxo-4-hydroxy-hexanoic acid 4-Hydroxy-2-oxohexanoate C6H10O4 146.1412 146.057908808 4-hydroxy-2-oxohexanoic acid 4-hydroxy-2-oxohexanoic acid CCC(O)CC(=O)C(O)=O InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10) ALFQPWXBAWHVDP-UHFFFAOYSA-N Outer membrane Inner membrane logp -0.42 ALOGPS logs -0.50 ALOGPS solubility 4.57e+01 g/l ALOGPS logp 0.42 ChemAxon pka_strongest_acidic 3.26 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-hydroxy-2-oxohexanoic acid ChemAxon average_mass 146.1412 ChemAxon mono_mass 146.057908808 ChemAxon smiles CCC(O)CC(=O)C(O)=O ChemAxon formula C6H10O4 ChemAxon inchi InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10) ChemAxon inchikey ALFQPWXBAWHVDP-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 33.33 ChemAxon polarizability 13.93 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Toluene and xylene degradation ec00622 Microbial metabolism in diverse environments ec01120 Collection of Reactions without pathways PW001891 Metabolic Specdb::CMs 1085986 Specdb::NmrOneD 284069 Specdb::NmrOneD 284070 Specdb::NmrOneD 284071 Specdb::NmrOneD 284072 Specdb::NmrOneD 284073 Specdb::NmrOneD 284074 Specdb::NmrOneD 284075 Specdb::NmrOneD 284076 Specdb::NmrOneD 284077 Specdb::NmrOneD 284078 Specdb::NmrOneD 284079 Specdb::NmrOneD 284080 Specdb::NmrOneD 284081 Specdb::NmrOneD 284082 Specdb::NmrOneD 284083 Specdb::NmrOneD 284084 Specdb::NmrOneD 284085 Specdb::NmrOneD 284086 Specdb::NmrOneD 284087 Specdb::NmrOneD 284088 Specdb::MsMs 23801 Specdb::MsMs 23802 Specdb::MsMs 23803 Specdb::MsMs 30599 Specdb::MsMs 30600 Specdb::MsMs 30601 441164 389953 C06762 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 4-hydroxy-2-oxovalerate aldolase P51020 HOA_ECOLI mhpE http://ecmdb.ca/proteins/P51020.xml 2-keto-4-pentenoate hydratase P77608 MHPD_ECOLI mhpD http://ecmdb.ca/proteins/P77608.xml Propanal + Pyruvic acid <> 4-Hydroxy-2-oxohexanoic acid R05298 2-Hydroxy-cis-hex-2,4-dienoate + Water <> 4-Hydroxy-2-oxohexanoic acid R05864