2.02012-05-31 14:32:04 -06002015-06-03 17:19:29 -0600ECMDB20186M2MDB001032S-(1,2-Dichlorovinyl)glutathioneS-(1,2-dichlorovinyl)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. α-D-Galp2,6S2-(1->3)-β-D-Galp2S-(1->4)-α-D-Galp2,6S2-(1->3)-D-Galp2S(E)-S-(1,2-Dichlorovinyl)glutathioneDCVGC12H17Cl2N3O6S402.251401.021511395(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acidDCVG96614-59-4[H]\C(Cl)=C(/Cl)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=OInChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1IXARYIJEQUJTIZ-KWRIXSAHSA-NCytoplasmPeriplasmlogp-1.57logs-3.63solubility9.50e-02 g/llogp-1.2pka_strongest_acidic1.79pka_strongest_basic9.54iupac(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acidaverage_mass402.251mono_mass401.021511395smiles[H]\C(Cl)=C(/Cl)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=OformulaC12H17Cl2N3O6SinchiInChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1inchikeyIXARYIJEQUJTIZ-KWRIXSAHSA-Npolar_surface_area165.8refractivity97.55polarizability36.86rotatable_bond_count11acceptor_count9donor_count5physiological_charge-3formal_charge0Specdb::CMs35945Specdb::CMs48258Specdb::CMs132167Specdb::CMs139901Specdb::CMs152820Specdb::CMs152822Specdb::CMs152824Specdb::CMs152826Specdb::CMs152828Specdb::CMs279889Specdb::NmrOneD59432Specdb::NmrOneD59433Specdb::NmrOneD59434Specdb::NmrOneD59435Specdb::NmrOneD59436Specdb::NmrOneD59437Specdb::NmrOneD59438Specdb::NmrOneD59439Specdb::NmrOneD59440Specdb::NmrOneD59441Specdb::NmrOneD59442Specdb::NmrOneD59443Specdb::NmrOneD59444Specdb::NmrOneD59445Specdb::NmrOneD59446Specdb::NmrOneD59447Specdb::NmrOneD59448Specdb::NmrOneD59449Specdb::NmrOneD59450Specdb::NmrOneD59451Specdb::MsMs29393Specdb::MsMs29394Specdb::MsMs29395Specdb::MsMs35951Specdb::MsMs35952Specdb::MsMs3595364373594941923C14868CPD-9439Kanehisa, 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.xmlTrichloroethene + Glutathione <> S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acidR07100