2.0 2015-06-19 09:30:48 -0600 2015-08-05 16:22:05 -0600 ECMDB23905 M2MDB005866 2-Hydroxy-3-oxopropane-1-sulfonate An organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. 2-Hydroxy-3-oxopropane-1-sulfonic acid 2-Hydroxy-3-oxopropane-1-sulphonate 2-Hydroxy-3-oxopropane-1-sulphonic acid 3-Sulfolactaldehyde 3-Sulpholactaldehyde C3H6O5S 154.14 153.993594467 2-hydroxy-3-oxopropane-1-sulfonic acid 2-hydroxy-3-oxopropane-1-sulfonic acid OC(CS(O)(=O)=O)C=O InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8) GVEIZEMJOBQMCQ-UHFFFAOYSA-N logp -1.90 ALOGPS logs -0.27 ALOGPS solubility 8.24e+01 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 2-hydroxy-3-oxopropane-1-sulfonic acid ChemAxon average_mass 154.14 ChemAxon mono_mass 153.993594467 ChemAxon smiles OC(CS(O)(=O)=O)C=O ChemAxon formula C3H6O5S ChemAxon inchi InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8) ChemAxon inchikey GVEIZEMJOBQMCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 27.85 ChemAxon polarizability 12.19 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083536 Specdb::NmrOneD 332578 Specdb::NmrOneD 332579 Specdb::NmrOneD 332580 Specdb::NmrOneD 332581 Specdb::NmrOneD 332582 Specdb::NmrOneD 332583 Specdb::NmrOneD 332584 Specdb::NmrOneD 332585 Specdb::NmrOneD 332586 Specdb::NmrOneD 332587 Specdb::NmrOneD 332588 Specdb::NmrOneD 332589 Specdb::NmrOneD 332590 Specdb::NmrOneD 332591 Specdb::NmrOneD 332592 Specdb::NmrOneD 332593 Specdb::NmrOneD 332594 Specdb::NmrOneD 332595 Specdb::NmrOneD 332596 Specdb::NmrOneD 332597 Specdb::MsMs 26450 Specdb::MsMs 26451 Specdb::MsMs 26452 Specdb::MsMs 33008 Specdb::MsMs 33009 Specdb::MsMs 33010 C20798 Uncharacterized oxidoreductase yihU P0A9V8 YIHU_ECOLI yihU http://ecmdb.ca/proteins/P0A9V8.xml Sulfofructosephosphate aldolase P32141 SQUT_ECOLI yihT http://ecmdb.ca/proteins/P32141.xml 6-Deoxy-6-sulfo-D-fructose 1-phosphate <> Dihydroxyacetone phosphate + 2-Hydroxy-3-oxopropane-1-sulfonate R10760