2.0 2012-05-31 14:32:10 -0600 2015-06-03 17:19:29 -0600 ECMDB20188 M2MDB001034 S-(2,2-Dichloro-1-hydroxy)ethyl glutathione S-(2,2-dichloro-1-hydroxy)ethyl glutathione belongs to the class of 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. (inferred from compound structure) &alpha;-D-Galp2,6S2-(1->3)-&beta;-D-Galp2S-(1->4)-&alpha;-D-Galp2,6S2-(1->3)-D-Galp2S (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2,2-dichloro-1-Hydroxyethyl)sulfanyl-1-oxopropan-2-ylamino-5-oxopentanoate (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2,2-dichloro-1-hydroxyethyl)sulfanyl-1-oxopropan-2-ylamino-5-oxopentanoic acid (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2,2-dichloro-1-Hydroxyethyl)sulphanyl-1-oxopropan-2-ylamino-5-oxopentanoate (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2,2-dichloro-1-Hydroxyethyl)sulphanyl-1-oxopropan-2-ylamino-5-oxopentanoic acid L-g-Glutamyl-S-(2,2-dichloro-1-hydroxyethyl)-L-cysteinylglycine L-gamma-Glutamyl-S-(2,2-dichloro-1-hydroxyethyl)-L-cysteinylglycine L-γ-Glutamyl-S-(2,2-dichloro-1-hydroxyethyl)-L-cysteinylglycine C12H19Cl2N3O7S 420.266 419.032076081 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid (2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid [H][C@](N)(CCC(O)=N[C@@]([H])(CSC([H])(O)C(Cl)Cl)C(O)=NCC(O)=O)C(O)=O InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1 RULDRNMMLPUXQI-LBHDVABESA-N Cytoplasm Periplasm logp -2.17 ALOGPS logs -3.33 ALOGPS solubility 1.96e-01 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 1.79 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid ChemAxon average_mass 420.266 ChemAxon mono_mass 419.032076081 ChemAxon smiles [H][C@](N)(CCC(O)=N[C@@]([H])(CSC([H])(O)C(Cl)Cl)C(O)=NCC(O)=O)C(O)=O ChemAxon formula C12H19Cl2N3O7S ChemAxon inchi InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1 ChemAxon inchikey RULDRNMMLPUXQI-LBHDVABESA-N ChemAxon polar_surface_area 186.03 ChemAxon refractivity 90.48 ChemAxon polarizability 38.87 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36694 Specdb::CMs 48260 Specdb::CMs 146062 Specdb::NmrOneD 59472 Specdb::NmrOneD 59473 Specdb::NmrOneD 59474 Specdb::NmrOneD 59475 Specdb::NmrOneD 59476 Specdb::NmrOneD 59477 Specdb::NmrOneD 59478 Specdb::NmrOneD 59479 Specdb::NmrOneD 59480 Specdb::NmrOneD 59481 Specdb::NmrOneD 59482 Specdb::NmrOneD 59483 Specdb::NmrOneD 59484 Specdb::NmrOneD 59485 Specdb::NmrOneD 59486 Specdb::NmrOneD 59487 Specdb::NmrOneD 59488 Specdb::NmrOneD 59489 Specdb::NmrOneD 59490 Specdb::NmrOneD 59491 Specdb::MsMs 26909 Specdb::MsMs 26910 Specdb::MsMs 26911 Specdb::MsMs 33467 Specdb::MsMs 33468 Specdb::MsMs 33469 11954070 10128365 C14861 CPD-9439 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-(2,2-Dichloro-1-hydroxy)ethyl glutathione R07091