2.0 2012-05-31 14:32:07 -0600 2015-06-03 17:19:29 -0600 ECMDB20187 M2MDB001033 S-(2-Chloroacetyl)glutathione S-(2-chloroacetyl)glutathione is a member of the chemical class known as Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-Chloroacetylglutathione Clch2COSG C12H18ClN3O7S 383.805 383.055398342 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloroacetyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid Clch2COSG 113668-38-5 [H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=O InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1 QJDRMMRBPVHMAD-BQBZGAKWSA-N Cytoplasm Periplasm logp -2.21 ALOGPS logs -3.17 ALOGPS solubility 2.60e-01 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 1.78 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloroacetyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid ChemAxon average_mass 383.805 ChemAxon mono_mass 383.055398342 ChemAxon smiles [H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=O ChemAxon formula C12H18ClN3O7S ChemAxon inchi InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1 ChemAxon inchikey QJDRMMRBPVHMAD-BQBZGAKWSA-N ChemAxon polar_surface_area 182.87 ChemAxon refractivity 84.38 ChemAxon polarizability 35.59 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 34940 Specdb::CMs 48259 Specdb::CMs 170779 Specdb::NmrOneD 59452 Specdb::NmrOneD 59453 Specdb::NmrOneD 59454 Specdb::NmrOneD 59455 Specdb::NmrOneD 59456 Specdb::NmrOneD 59457 Specdb::NmrOneD 59458 Specdb::NmrOneD 59459 Specdb::NmrOneD 59460 Specdb::NmrOneD 59461 Specdb::NmrOneD 59462 Specdb::NmrOneD 59463 Specdb::NmrOneD 59464 Specdb::NmrOneD 59465 Specdb::NmrOneD 59466 Specdb::NmrOneD 59467 Specdb::NmrOneD 59468 Specdb::NmrOneD 59469 Specdb::NmrOneD 59470 Specdb::NmrOneD 59471 Specdb::MsMs 23918 Specdb::MsMs 23919 Specdb::MsMs 23920 Specdb::MsMs 30716 Specdb::MsMs 30717 Specdb::MsMs 30718 Specdb::MsMs 3225718 Specdb::MsMs 3225719 Specdb::MsMs 3225720 Specdb::MsMs 3225721 Specdb::MsMs 3225722 Specdb::MsMs 3225723 163913 143757 C14864 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 Glutathione S-transferase P0A9D2 GST_ECOLI gst http://ecmdb.ca/proteins/P0A9D2.xml GSH-dependent disulfide bond oxidoreductase P77526 yfcG http://ecmdb.ca/proteins/P77526.xml 2,2-Dichloroacetaldehyde + Glutathione <> S-(2-Chloroacetyl)glutathione + Hydrochloric acid R07093