2.0 2012-10-10 12:14:23 -0600 2015-06-03 17:25:50 -0600 ECMDB23058 M2MDB003448 4-Oxohex-2-enedioate 4-Oxohex-2-enedioate is a substrate for carboxymethylenebutenolidase. This dienelactone hydrolase catalyzes the reaction 4-carboxymethylenebut-2-en-4-olide + H2O = 4-oxohex-2-enedioate. Diene lactone hydrolases are frequently used by bacteria to detoxify chlorinated compounds such as 2,5-Dichloro-4-oxohex-2-enedioate and other chlorocatechols. 4-oxo-2-Hexenedioate 4-Oxo-2-hexenedioic acid 4-Oxohex-2-enedioic acid C6H6O5 158.1088 158.021523302 4-oxohex-2-enedioic acid 4-oxohex-2-enedioic acid OC(=O)CC(=O)C=CC(O)=O InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11) SOXXPQLIZIPMIZ-UHFFFAOYSA-N logp -0.06 ALOGPS logs -1.34 ALOGPS solubility 7.25e+00 g/l ALOGPS logp 0.18 ChemAxon pka_strongest_acidic 2.71 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 4-oxohex-2-enedioic acid ChemAxon average_mass 158.1088 ChemAxon mono_mass 158.021523302 ChemAxon smiles OC(=O)CC(=O)C=CC(O)=O ChemAxon formula C6H6O5 ChemAxon inchi InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11) ChemAxon inchikey SOXXPQLIZIPMIZ-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 34.5 ChemAxon polarizability 13.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1085435 Specdb::NmrOneD 297335 Specdb::NmrOneD 297336 Specdb::NmrOneD 297337 Specdb::NmrOneD 297338 Specdb::NmrOneD 297339 Specdb::NmrOneD 297340 Specdb::NmrOneD 297341 Specdb::NmrOneD 297342 Specdb::NmrOneD 297343 Specdb::NmrOneD 297344 Specdb::NmrOneD 297345 Specdb::NmrOneD 297346 Specdb::NmrOneD 297347 Specdb::NmrOneD 297348 Specdb::NmrOneD 297349 Specdb::NmrOneD 297350 Specdb::NmrOneD 297351 Specdb::NmrOneD 297352 Specdb::NmrOneD 297353 Specdb::NmrOneD 297354 Specdb::MsMs 29015 Specdb::MsMs 29016 Specdb::MsMs 29017 Specdb::MsMs 35573 Specdb::MsMs 35574 Specdb::MsMs 35575 Putative carboxymethylenebutenolidase P56262 DLHH_ECOLI ysgA http://ecmdb.ca/proteins/P56262.xml Cis-4-Carboxymethylenebut-2-en-4-olide + Water > 4-Oxohex-2-enedioate