1.0 2011-09-21 00:16:44 UTC 2017-04-03 04:53:11 UTC FDB022603 3-Sulfinylpyruvic acid This compound is found in the mammalian cysteine metobolic pathway. It is the deaminated form of Cysteine sulfinic acid (PMID: 3925121), which subsequently spontaneously reacts to form pyruvate while releasing sulfur dioxide. It is the byproduct of oxidoreductases (EC 1.4.1.-), and aspartate transaminase (EC 2.6.1.1). It is also often associated with hepatic disease, and the presence of aspartate transaminase is used in diagnostic biochemical assays of such ailments. (PMID: 17310554) [HMDB] 3-Sulfinopyruvate 3-sulfinyl-pyruvate 3-Sulfinylpyruvate 3-sulphinyl-pyruvate beta-sulfinylpyruvate C3H3O5S 151.118 150.970118896 2-carboxy-2-oxoethane-1-sulfinate 2-carboxy-2-oxoethanesulfinate 88947-38-0 OC(=O)C(=O)CS([O-])=O InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-1 JXYLQEMXCAAMOL-UHFFFAOYSA-M belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Alpha-keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Alpha-keto acids and derivatives Aliphatic acyclic compounds Alkanesulfinic acids Alpha-hydroxy ketones Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic anions Organic oxides Organosulfur compounds Aliphatic acyclic compound Alkanesulfinic acid Alkanesulfinic acid or derivatives Alpha-hydroxy ketone Alpha-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic anion Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfinic acid derivative Solid logp -0.45 ALOGPS logs -1.03 ALOGPS solubility 1.57e+01 g/l ALOGPS logp -0.34 ChemAxon pka_strongest_acidic 1.71 ChemAxon pka_strongest_basic -9.9 ChemAxon iupac 2-carboxy-2-oxoethane-1-sulfinate ChemAxon average_mass 151.118 ChemAxon mono_mass 150.970118896 ChemAxon smiles OC(=O)C(=O)CS([O-])=O ChemAxon formula C3H3O5S ChemAxon inchi InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-1 ChemAxon inchikey JXYLQEMXCAAMOL-UHFFFAOYSA-M ChemAxon polar_surface_area 94.5 ChemAxon refractivity 25.77 ChemAxon polarizability 11.35 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -2 ChemAxon formal_charge -1 ChemAxon Cysteine Metabolism SMP00013 map00270 Specdb::MsMs 25955 Specdb::MsMs 25956 Specdb::MsMs 25957 Specdb::MsMs 32513 Specdb::MsMs 32514 Specdb::MsMs 32515 Specdb::NmrOneD 269278 Specdb::NmrOneD 269279 Specdb::NmrOneD 269280 Specdb::NmrOneD 269281 Specdb::NmrOneD 269282 Specdb::NmrOneD 269283 Specdb::NmrOneD 269284 Specdb::NmrOneD 269285 Specdb::NmrOneD 269286 Specdb::NmrOneD 269287 Specdb::NmrOneD 269288 Specdb::NmrOneD 269289 Specdb::NmrOneD 269290 Specdb::NmrOneD 269291 Specdb::NmrOneD 269292 Specdb::NmrOneD 269293 Specdb::NmrOneD 269294 Specdb::NmrOneD 269295 Specdb::NmrOneD 269296 Specdb::NmrOneD 269297 HMDB01405 #<Reference:0x00007f093c14a018> #<Reference:0x00007f093c149e60> Aspartate aminotransferase, cytoplasmic P17174 GOT1 Aspartate aminotransferase, mitochondrial P00505 GOT2