2.0 2012-05-31 14:50:22 -0600 2015-06-03 17:20:17 -0600 ECMDB20554 M2MDB001359 Ethyl-(2R)-methyl-(3S)-hydroxybutanoate Ethyl-(2r)-methyl-(3s)-hydroxybutanoate belongs to the class of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. (inferred from compound structure) 3-Hydroxy-2-methyl-ethyl ester(2R,3S)-Butanoate 3-Hydroxy-2-methyl-ethyl ester(2R,3S)-Butanoic acid Ethyl (2R,3S)-3-hydroxy-2-methylbutanoate Ethyl (2R,3S)-3-hydroxy-2-methylbutanoic acid Ethyl-(2R)-methyl-(3S)-hydroxybutanoic acid ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE ETHYL-2R-methyl-3S-hydroxybutanoic acid C7H14O3 146.1843 146.094294314 ethyl (2R,3S)-3-hydroxy-2-methylbutanoate ethyl (2R,3S)-3-hydroxy-2-methylbutanoate [H][C@@](C)(O)[C@@]([H])(C)C(=O)OCC InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 BZFWGBFTIQSEBN-RITPCOANSA-N Outer membrane Inner membrane logp 0.83 ALOGPS logs 0.01 ALOGPS solubility 1.50e+02 g/l ALOGPS logp 0.66 ChemAxon pka_strongest_acidic 15.03 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac ethyl (2R,3S)-3-hydroxy-2-methylbutanoate ChemAxon average_mass 146.1843 ChemAxon mono_mass 146.094294314 ChemAxon smiles [H][C@@](C)(O)[C@@]([H])(C)C(=O)OCC ChemAxon formula C7H14O3 ChemAxon inchi InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 ChemAxon inchikey BZFWGBFTIQSEBN-RITPCOANSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 37.56 ChemAxon polarizability 15.91 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1088843 Specdb::NmrOneD 269118 Specdb::NmrOneD 269119 Specdb::NmrOneD 269120 Specdb::NmrOneD 269121 Specdb::NmrOneD 269122 Specdb::NmrOneD 269123 Specdb::NmrOneD 269124 Specdb::NmrOneD 269125 Specdb::NmrOneD 269126 Specdb::NmrOneD 269127 Specdb::NmrOneD 269128 Specdb::NmrOneD 269129 Specdb::NmrOneD 269130 Specdb::NmrOneD 269131 Specdb::NmrOneD 269132 Specdb::NmrOneD 269133 Specdb::NmrOneD 269134 Specdb::NmrOneD 269135 Specdb::NmrOneD 269136 Specdb::NmrOneD 269137 Specdb::MsMs 27146 Specdb::MsMs 27147 Specdb::MsMs 27148 Specdb::MsMs 33704 Specdb::MsMs 33705 Specdb::MsMs 33706 642623 557817 ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 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 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A 2,5-diketo-D-gluconic acid reductase A Q46857 DKGA_ECOLI dkgA http://ecmdb.ca/proteins/Q46857.xml Hydrogen ion + Ethyl-2-methylacetoacetate + NADPH <> Ethyl-(2R)-methyl-(3S)-hydroxybutanoate + NADP RXN0-1941