2.0 2015-06-04 15:11:39 -0600 2015-08-05 16:22:04 -0600 ECMDB23737 M2MDB004133 Halide Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements 3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA Isohexenyl-glutaconyl-CoA C32H50N7O19P3S 961.76 961.209504586 (3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid (3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1 BVEJAKPMABGOEE-JQQGIELXSA-N logp 0.17 ALOGPS logs -2.58 ALOGPS solubility 2.53e+00 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 5.06 ChemAxon iupac (3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid ChemAxon average_mass 961.76 ChemAxon mono_mass 961.209504586 ChemAxon smiles CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C32H50N7O19P3S ChemAxon inchi InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1 ChemAxon inchikey BVEJAKPMABGOEE-JQQGIELXSA-N ChemAxon polar_surface_area 400.93 ChemAxon refractivity 216.88 ChemAxon polarizability 86.61 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon Glutathione metabolism The biosynthesis of glutathione starts with the introduction of L-glutamic acid through either a glutamate:sodium symporter, glutamate / aspartate : H+ symporter GltP or a glutamate / aspartate ABC transporter. Once in the cytoplasm, L-glutamice acid reacts with L-cysteine through an ATP glutamate-cysteine ligase resulting in gamma-glutamylcysteine. This compound reacts which Glycine through an ATP driven glutathione synthetase thus catabolizing Glutathione. This compound is metabolized through a spontaneous reaction with an oxidized glutaredoxin resulting in a reduced glutaredoxin and an oxidized glutathione. This compound is reduced by a NADPH glutathione reductase resulting in a glutathione. PW000833 ec00480 Metabolic Metabolism of xenobiotics by cytochrome P450 ec00980 Drug metabolism - cytochrome P450 ec00982 Specdb::EiMs 4979 Specdb::NmrOneD 276418 Specdb::NmrOneD 276419 Specdb::NmrOneD 276420 Specdb::NmrOneD 276421 Specdb::NmrOneD 276422 Specdb::NmrOneD 276423 Specdb::NmrOneD 276424 Specdb::NmrOneD 276425 Specdb::NmrOneD 276426 Specdb::NmrOneD 276427 Specdb::NmrOneD 276428 Specdb::NmrOneD 276429 Specdb::NmrOneD 276430 Specdb::NmrOneD 276431 Specdb::NmrOneD 276432 Specdb::NmrOneD 276433 Specdb::NmrOneD 276434 Specdb::NmrOneD 276435 Specdb::NmrOneD 276436 Specdb::NmrOneD 276437 Specdb::MsMs 37979 Specdb::MsMs 37980 Specdb::MsMs 37981 Specdb::MsMs 40427 Specdb::MsMs 40428 Specdb::MsMs 40429 C00462 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 RX + Glutathione <> Halide + R-S-Glutathione R03522 R08511 R08512 RX + Glutathione <> Halide + R-S-Glutathione