2.0 2012-05-31 14:26:45 -0600 2015-06-03 17:19:17 -0600 ECMDB20087 M2MDB000935 4-Carboxy-4-hydroxy-2-oxoadipate 4-carboxy-4-hydroxy-2-oxoadipate is a member of the chemical class known as Tricarboxylic Acids and Derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof). &gamma;-oxalocitramalate &gamma;-oxalocitramalic acid 2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate 2-Hydroxy-4-oxobutane-1,2,4-tricarboxylic acid 4-Carboxy-4-hydroxy-2-ketoadipate 4-Carboxy-4-hydroxy-2-ketoadipic acid 4-carboxy-4-hydroxy-2-oxoadipate 4-Carboxy-4-hydroxy-2-oxoadipic acid 4-Hydroxy-4-acetyl-2-oxoglutarate 4-Hydroxy-4-acetyl-2-oxoglutaric acid 4-Hydroxy-4-carboxymethyl-2-oxoglutarate 4-Hydroxy-4-carboxymethyl-2-oxoglutaric acid 4-OH-4-ACETYL-2-OXOGLUTARATE 4-OH-4-ACETYL-2-oxoglutaric acid 4-oxalocitramalate 4-Oxalocitramalic acid C7H8O8 220.1336 220.021917232 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14) RQMCNDRMPZBEOD-UHFFFAOYSA-N Cytoplasm Periplasm logp -1.37 ALOGPS logs -0.39 ALOGPS solubility 8.87e+01 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 2.4 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid ChemAxon average_mass 220.1336 ChemAxon mono_mass 220.021917232 ChemAxon smiles OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O ChemAxon formula C7H8O8 ChemAxon inchi InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14) ChemAxon inchikey RQMCNDRMPZBEOD-UHFFFAOYSA-N ChemAxon polar_surface_area 149.2 ChemAxon refractivity 40.97 ChemAxon polarizability 17.46 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Benzoate degradation via hydroxylation ec00362 Microbial metabolism in diverse environments ec01120 Specdb::CMs 1083999 Specdb::NmrOneD 345088 Specdb::NmrOneD 345089 Specdb::NmrOneD 345090 Specdb::NmrOneD 345091 Specdb::NmrOneD 345092 Specdb::NmrOneD 345093 Specdb::NmrOneD 345094 Specdb::NmrOneD 345095 Specdb::NmrOneD 345096 Specdb::NmrOneD 345097 Specdb::NmrOneD 345098 Specdb::NmrOneD 345099 Specdb::NmrOneD 345100 Specdb::NmrOneD 345101 Specdb::NmrOneD 345102 Specdb::NmrOneD 345103 Specdb::NmrOneD 345104 Specdb::NmrOneD 345105 Specdb::NmrOneD 345106 Specdb::NmrOneD 345107 Specdb::MsMs 29693 Specdb::MsMs 29694 Specdb::MsMs 29695 Specdb::MsMs 36251 Specdb::MsMs 36252 Specdb::MsMs 36253 130 127 C04115 4-OH-4-ACETYL-2-OXOGLUTARATE 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 2-keto-4-pentenoate hydratase P77608 MHPD_ECOLI mhpD http://ecmdb.ca/proteins/P77608.xml 4-Carboxy-4-hydroxy-2-oxoadipate <> 4-Carboxy-2-oxo-3-hexenedioate + Water R04781