2.02012-05-31 14:30:18 -06002015-06-03 17:19:25 -0600ECMDB20154M2MDB001001Glutathione episulfonium ionGlutathione episulfonium ion 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. Glutathione episulphonium ionC12H20N3O6S334.369334.1072810771-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-iumglutathione episulfonium ion[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=OInChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1PWVNIRRYQGQWMG-YUMQZZPRSA-OCytoplasmPeriplasmlogp-2.00logs-3.25solubility2.07e-01 g/llogp-3pka_strongest_acidic1.57pka_strongest_basic9.54iupac1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-iumaverage_mass334.369mono_mass334.107281077smiles[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=OformulaC12H20N3O6SinchiInChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1inchikeyPWVNIRRYQGQWMG-YUMQZZPRSA-Opolar_surface_area165.8refractivity76.76polarizability32.65rotatable_bond_count10acceptor_count9donor_count5physiological_charge-1formal_charge1Specdb::CMs34513Specdb::CMs48240Specdb::CMs147871Specdb::CMs147873Specdb::CMs147875Specdb::CMs147877Specdb::CMs147879Specdb::CMs150989Specdb::CMs279649Specdb::NmrOneD59092Specdb::NmrOneD59093Specdb::NmrOneD59094Specdb::NmrOneD59095Specdb::NmrOneD59096Specdb::NmrOneD59097Specdb::NmrOneD59098Specdb::NmrOneD59099Specdb::NmrOneD59100Specdb::NmrOneD59101Specdb::NmrOneD59102Specdb::NmrOneD59103Specdb::NmrOneD59104Specdb::NmrOneD59105Specdb::NmrOneD59106Specdb::NmrOneD59107Specdb::NmrOneD59108Specdb::NmrOneD59109Specdb::NmrOneD59110Specdb::NmrOneD59111Specdb::MsMs894073Specdb::MsMs894074Specdb::MsMs894075159079139917C14874Kanehisa, 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.xml1,2-Dibromoethane + Glutathione + Hydrogen ion <> Glutathione episulfonium ion +2 Hydrobromic acidR07113