2.0 2012-08-09 09:25:06 -0600 2015-06-03 17:21:37 -0600 ECMDB21486 M2MDB001881 2-Ethylmalate 2-ethylmalate is a member of the chemical class known as Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups. 2-ethylmalate appears to be inovled in pyruvate metabolism. (2R)-2-ethyl-2-hydroxybutanedioate (2R)-2-ethyl-2-hydroxybutanedioic acid (R)-2-ethylmalate (R)-2-Ethylmalic acid 2-Ethylmalic acid C6H10O5 162.1406 162.05282343 2-ethyl-2-hydroxybutanedioic acid 2-ethyl-2-hydroxybutanedioic acid CCC(O)(CC(O)=O)C(O)=O InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10) YVYGHRNLPUMVBU-UHFFFAOYSA-N Cytoplasm logp -0.86 ALOGPS logs 0.24 ALOGPS solubility 2.84e+02 g/l ALOGPS logp -0.16 ChemAxon pka_strongest_acidic 3.5 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2-ethyl-2-hydroxybutanedioic acid ChemAxon average_mass 162.1406 ChemAxon mono_mass 162.05282343 ChemAxon smiles CCC(O)(CC(O)=O)C(O)=O ChemAxon formula C6H10O5 ChemAxon inchi InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10) ChemAxon inchikey YVYGHRNLPUMVBU-UHFFFAOYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 34.11 ChemAxon polarizability 14.49 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 35652 Specdb::CMs 47891 Specdb::CMs 133042 Specdb::CMs 140776 Specdb::NmrOneD 52562 Specdb::NmrOneD 52563 Specdb::NmrOneD 52564 Specdb::NmrOneD 52565 Specdb::NmrOneD 52566 Specdb::NmrOneD 52567 Specdb::NmrOneD 52568 Specdb::NmrOneD 52569 Specdb::NmrOneD 52570 Specdb::NmrOneD 52571 Specdb::NmrOneD 52572 Specdb::NmrOneD 52573 Specdb::NmrOneD 52574 Specdb::NmrOneD 52575 Specdb::NmrOneD 52576 Specdb::NmrOneD 52577 Specdb::NmrOneD 52578 Specdb::NmrOneD 52579 Specdb::NmrOneD 52580 Specdb::NmrOneD 52581 Specdb::MsMs 23744 Specdb::MsMs 23745 Specdb::MsMs 23746 Specdb::MsMs 30542 Specdb::MsMs 30543 Specdb::MsMs 30544 Specdb::MsMs 3050969 Specdb::MsMs 3050970 Specdb::MsMs 3050971 Specdb::MsMs 3118981 Specdb::MsMs 3118982 Specdb::MsMs 3118983 439736 388797 C02488 15583 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