2.0 2012-08-09 09:25:23 -0600 2015-06-03 17:21:45 -0600 ECMDB21542 M2MDB001937 Imidazole pyruvate Imidazole pyruvate is a member of the chemical class known as Imidazolyl Carboxylic Acids and Derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. It is involved in histidiine metabolism and degradation. 3-(1H-Imidazol-5-yl)-2-oxopropanoate 3-(1H-Imidazol-5-yl)-2-oxopropanoic acid 3-(Imidazol-5-yl)pyruvate 3-(Imidazol-5-yl)pyruvic acid Im-pyruvate Im-pyruvic acid Imidazol-5-yl-pyruvate Imidazol-5-yl-pyruvic acid Imidazole pyruvate Imidazole pyruvic acid C6H6N2O3 154.1234 154.037842068 3-(1H-imidazol-5-yl)-2-oxopropanoic acid 3-(imidazol-5-yl)pyruvic acid 2504-83-8 OC(=O)C(=O)CC1=CN=CN1 InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11) JEJNWEREQWMOHB-UHFFFAOYSA-N Cytoplasm logp -0.59 ALOGPS logs -0.92 ALOGPS solubility 1.84e+01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 2.69 ChemAxon pka_strongest_basic 6.69 ChemAxon iupac 3-(1H-imidazol-5-yl)-2-oxopropanoic acid ChemAxon average_mass 154.1234 ChemAxon mono_mass 154.037842068 ChemAxon smiles OC(=O)C(=O)CC1=CN=CN1 ChemAxon formula C6H6N2O3 ChemAxon inchi InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11) ChemAxon inchikey JEJNWEREQWMOHB-UHFFFAOYSA-N ChemAxon polar_surface_area 83.05 ChemAxon refractivity 35.54 ChemAxon polarizability 13.42 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1087579 Specdb::EiMs 4492 Specdb::NmrOneD 320931 Specdb::NmrOneD 320932 Specdb::NmrOneD 320933 Specdb::NmrOneD 320934 Specdb::NmrOneD 320935 Specdb::NmrOneD 320936 Specdb::NmrOneD 320937 Specdb::NmrOneD 320938 Specdb::NmrOneD 320939 Specdb::NmrOneD 320940 Specdb::NmrOneD 320941 Specdb::NmrOneD 320942 Specdb::NmrOneD 320943 Specdb::NmrOneD 320944 Specdb::NmrOneD 320945 Specdb::NmrOneD 320946 Specdb::NmrOneD 320947 Specdb::NmrOneD 320948 Specdb::NmrOneD 320949 Specdb::NmrOneD 320950 Specdb::MsMs 23066 Specdb::MsMs 23067 Specdb::MsMs 23068 Specdb::MsMs 29864 Specdb::MsMs 29865 Specdb::MsMs 29866 794 772 C03277 17406 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195