2.0 2012-05-31 14:30:18 -0600 2015-06-03 17:19:25 -0600 ECMDB20154 M2MDB001001 Glutathione episulfonium ion Glutathione 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 ion C12H20N3O6S 334.369 334.107281077 1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-ium glutathione episulfonium ion [H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O InChI=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/s1 PWVNIRRYQGQWMG-YUMQZZPRSA-O Cytoplasm Periplasm logp -2.00 ALOGPS logs -3.25 ALOGPS solubility 2.07e-01 g/l ALOGPS logp -3 ChemAxon pka_strongest_acidic 1.57 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-ium ChemAxon average_mass 334.369 ChemAxon mono_mass 334.107281077 ChemAxon smiles [H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O ChemAxon formula C12H20N3O6S ChemAxon inchi InChI=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/s1 ChemAxon inchikey PWVNIRRYQGQWMG-YUMQZZPRSA-O ChemAxon polar_surface_area 165.8 ChemAxon refractivity 76.76 ChemAxon polarizability 32.65 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 34513 Specdb::CMs 48240 Specdb::CMs 147871 Specdb::CMs 147873 Specdb::CMs 147875 Specdb::CMs 147877 Specdb::CMs 147879 Specdb::CMs 150989 Specdb::CMs 279649 Specdb::NmrOneD 59092 Specdb::NmrOneD 59093 Specdb::NmrOneD 59094 Specdb::NmrOneD 59095 Specdb::NmrOneD 59096 Specdb::NmrOneD 59097 Specdb::NmrOneD 59098 Specdb::NmrOneD 59099 Specdb::NmrOneD 59100 Specdb::NmrOneD 59101 Specdb::NmrOneD 59102 Specdb::NmrOneD 59103 Specdb::NmrOneD 59104 Specdb::NmrOneD 59105 Specdb::NmrOneD 59106 Specdb::NmrOneD 59107 Specdb::NmrOneD 59108 Specdb::NmrOneD 59109 Specdb::NmrOneD 59110 Specdb::NmrOneD 59111 Specdb::MsMs 894073 Specdb::MsMs 894074 Specdb::MsMs 894075 159079 139917 C14874 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 1,2-Dibromoethane + Glutathione + Hydrogen ion <> Glutathione episulfonium ion +2 Hydrobromic acid R07113