2.02012-05-31 14:32:07 -06002015-06-03 17:19:29 -0600ECMDB20187M2MDB001033S-(2-Chloroacetyl)glutathioneS-(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-ChloroacetylglutathioneClch2COSGC12H18ClN3O7S383.805383.055398342(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloroacetyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acidClch2COSG113668-38-5[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=OInChI=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/s1QJDRMMRBPVHMAD-BQBZGAKWSA-NCytoplasmPeriplasmlogp-2.21logs-3.17solubility2.60e-01 g/llogp-2.9pka_strongest_acidic1.78pka_strongest_basic9.54iupac(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloroacetyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acidaverage_mass383.805mono_mass383.055398342smiles[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=OformulaC12H18ClN3O7SinchiInChI=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/s1inchikeyQJDRMMRBPVHMAD-BQBZGAKWSA-Npolar_surface_area182.87refractivity84.38polarizability35.59rotatable_bond_count12acceptor_count10donor_count5physiological_charge-3formal_charge0Specdb::CMs34940Specdb::CMs48259Specdb::CMs170779Specdb::NmrOneD59452Specdb::NmrOneD59453Specdb::NmrOneD59454Specdb::NmrOneD59455Specdb::NmrOneD59456Specdb::NmrOneD59457Specdb::NmrOneD59458Specdb::NmrOneD59459Specdb::NmrOneD59460Specdb::NmrOneD59461Specdb::NmrOneD59462Specdb::NmrOneD59463Specdb::NmrOneD59464Specdb::NmrOneD59465Specdb::NmrOneD59466Specdb::NmrOneD59467Specdb::NmrOneD59468Specdb::NmrOneD59469Specdb::NmrOneD59470Specdb::NmrOneD59471Specdb::MsMs23918Specdb::MsMs23919Specdb::MsMs23920Specdb::MsMs30716Specdb::MsMs30717Specdb::MsMs30718Specdb::MsMs3225718Specdb::MsMs3225719Specdb::MsMs3225720Specdb::MsMs3225721Specdb::MsMs3225722Specdb::MsMs3225723163913143757C14864Kanehisa, 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-D114.22080510Glutathione S-transferaseP0A9D2GST_ECOLIgsthttp://ecmdb.ca/proteins/P0A9D2.xmlGSH-dependent disulfide bond oxidoreductaseP77526yfcGhttp://ecmdb.ca/proteins/P77526.xml2,2-Dichloroacetaldehyde + Glutathione <> S-(2-Chloroacetyl)glutathione + Hydrochloric acidR07093