2.0 2012-05-31 14:32:04 -0600 2015-06-03 17:19:29 -0600 ECMDB20186 M2MDB001032 S-(1,2-Dichlorovinyl)glutathione S-(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. &alpha;-D-Galp2,6S2-(1->3)-&beta;-D-Galp2S-(1->4)-&alpha;-D-Galp2,6S2-(1->3)-D-Galp2S (E)-S-(1,2-Dichlorovinyl)glutathione DCVG C12H17Cl2N3O6S 402.251 401.021511395 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid DCVG 96614-59-4 [H]\C(Cl)=C(/Cl)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O InChI=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/s1 IXARYIJEQUJTIZ-KWRIXSAHSA-N Cytoplasm Periplasm logp -1.57 ALOGPS logs -3.63 ALOGPS solubility 9.50e-02 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 1.79 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid ChemAxon average_mass 402.251 ChemAxon mono_mass 401.021511395 ChemAxon smiles [H]\C(Cl)=C(/Cl)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O ChemAxon formula C12H17Cl2N3O6S ChemAxon inchi InChI=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/s1 ChemAxon inchikey IXARYIJEQUJTIZ-KWRIXSAHSA-N ChemAxon polar_surface_area 165.8 ChemAxon refractivity 97.55 ChemAxon polarizability 36.86 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 35945 Specdb::CMs 48258 Specdb::CMs 132167 Specdb::CMs 139901 Specdb::CMs 152820 Specdb::CMs 152822 Specdb::CMs 152824 Specdb::CMs 152826 Specdb::CMs 152828 Specdb::CMs 279889 Specdb::NmrOneD 59432 Specdb::NmrOneD 59433 Specdb::NmrOneD 59434 Specdb::NmrOneD 59435 Specdb::NmrOneD 59436 Specdb::NmrOneD 59437 Specdb::NmrOneD 59438 Specdb::NmrOneD 59439 Specdb::NmrOneD 59440 Specdb::NmrOneD 59441 Specdb::NmrOneD 59442 Specdb::NmrOneD 59443 Specdb::NmrOneD 59444 Specdb::NmrOneD 59445 Specdb::NmrOneD 59446 Specdb::NmrOneD 59447 Specdb::NmrOneD 59448 Specdb::NmrOneD 59449 Specdb::NmrOneD 59450 Specdb::NmrOneD 59451 Specdb::MsMs 29393 Specdb::MsMs 29394 Specdb::MsMs 29395 Specdb::MsMs 35951 Specdb::MsMs 35952 Specdb::MsMs 35953 6437359 4941923 C14868 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 Trichloroethene + Glutathione <> S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid R07100