2.0 2012-07-30 14:55:27 -0600 2015-06-03 17:21:13 -0600 ECMDB21358 M2MDB001755 Sulfoacetate Sulfoacetate is a member of the chemical class known as Sulfonic Acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R = H). Sulfoacetate is invovled in Taurine and hypotaurine metabolism. (KEGG) 2-Sulfoacetate 2-Sulfoacetic acid 2-Sulphoacetate 2-Sulphoacetic acid Sulfoacetate Sulfoacetic acid Sulfoethanoate Sulfoethanoic acid Sulphoacetate Sulphoacetic acid Sulphoethanoate Sulphoethanoic acid C2H4O5S 140.115 139.977943928 2-sulfoacetic acid sulfoacetic acid 123-43-3 OC(=O)CS(O)(=O)=O InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7) AGGIJOLULBJGTQ-UHFFFAOYSA-N Solid Cytosol Extra-organism Periplasm logp -1.86 ALOGPS logs -0.63 ALOGPS solubility 3.30e+01 g/l ALOGPS melting_point 85 oC logp -1 ChemAxon pka_strongest_acidic -1.8 ChemAxon iupac 2-sulfoacetic acid ChemAxon average_mass 140.115 ChemAxon mono_mass 139.977943928 ChemAxon smiles OC(=O)CS(O)(=O)=O ChemAxon formula C2H4O5S ChemAxon inchi InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7) ChemAxon inchikey AGGIJOLULBJGTQ-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 22.99 ChemAxon polarizability 10.32 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 104759 Specdb::CMs 116773 Specdb::CMs 987097 Specdb::CMs 987098 Specdb::CMs 987099 Specdb::CMs 987100 Specdb::NmrOneD 254868 Specdb::NmrOneD 254869 Specdb::NmrOneD 254870 Specdb::NmrOneD 254871 Specdb::NmrOneD 254872 Specdb::NmrOneD 254873 Specdb::NmrOneD 254874 Specdb::NmrOneD 254875 Specdb::NmrOneD 254876 Specdb::NmrOneD 254877 Specdb::NmrOneD 254878 Specdb::NmrOneD 254879 Specdb::NmrOneD 254880 Specdb::NmrOneD 254881 Specdb::NmrOneD 254882 Specdb::NmrOneD 254883 Specdb::NmrOneD 254884 Specdb::NmrOneD 254885 Specdb::NmrOneD 254886 Specdb::NmrOneD 254887 Specdb::MsMs 24098 Specdb::MsMs 24099 Specdb::MsMs 24100 Specdb::MsMs 30896 Specdb::MsMs 30897 Specdb::MsMs 30898 31257 28997 C14179 50519 CPD-10246 SAT Alkanesulfonate monooxygenase P80645 SSUD_ECOLI ssuD http://ecmdb.ca/proteins/P80645.xml Putative aliphatic sulfonates transport permease protein ssuC P75851 SSUC_ECOLI ssuC http://ecmdb.ca/proteins/P75851.xml Putative aliphatic sulfonates-binding protein P75853 SSUA_ECOLI ssuA http://ecmdb.ca/proteins/P75853.xml Aliphatic sulfonates import ATP-binding protein SsuB P0AAI1 SSUB_ECOLI ssuB http://ecmdb.ca/proteins/P0AAI1.xml Putative aliphatic sulfonates transport permease protein ssuC P75851 SSUC_ECOLI ssuC http://ecmdb.ca/proteins/P75851.xml Putative aliphatic sulfonates-binding protein P75853 SSUA_ECOLI ssuA http://ecmdb.ca/proteins/P75853.xml Outer membrane protein N P77747 OMPN_ECOLI ompN http://ecmdb.ca/proteins/P77747.xml Outer membrane pore protein E P02932 PHOE_ECOLI phoE http://ecmdb.ca/proteins/P02932.xml Outer membrane protein F P02931 OMPF_ECOLI ompF http://ecmdb.ca/proteins/P02931.xml Aliphatic sulfonates import ATP-binding protein SsuB P0AAI1 SSUB_ECOLI ssuB http://ecmdb.ca/proteins/P0AAI1.xml Outer membrane protein C P06996 OMPC_ECOLI ompC http://ecmdb.ca/proteins/P06996.xml Adenosine triphosphate + Water + Sulfoacetate > ADP + Hydrogen ion + Phosphate + Sulfoacetate Adenosine triphosphate + Water + Sulfoacetate > ADP + Hydrogen ion + Phosphate + Sulfoacetate FMNH + Oxygen + Sulfoacetate > Flavin Mononucleotide + Glyoxylic acid + Hydrogen ion + Water + Sulfite