(2S)-2-(glutathion-S-yl)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Properties Image MNX_ID MNXM7890 reference metacycM:CPD-11866 formula C20H26N3O10S global charge -1 mol weight 500.506 InChIKey JVCNUEGHNWPYGP-HUBLWGQQSA-M InChI InChI=1S/C20H27N3O10S/c1-33-14-6-10(2-4-13(14)25)18(29)15(8-24)34-9-12(19(30)22-7-17(27)28)23-16(26)5-3-11(21)20(31)32/h2,4,6,11-12,15,24-25H,3,5,7-9,21H2,1H3,(H,22,30)(H,23,26)(H,27,28)(H,31,32)/p-1/t11-,12-,15-/m0/s1 SMILES COC1=C(O)C=CC(C(=O)[C@H](CO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C1 MNX internals InChI (mnx) InChI=1/C20H27N3O10S/c1-33-14-6-10(2-4-13(14)25)18(29)15(8-24)34-9-12(19(30)22-7-17(27)28)23-16(26)5-3-11(21)20(31)32/h2,4,6,11-12,15,24-25H,3,5,7-9,21H2,1H3,(H,22,30)(H,23,26)(H,27,28)(H,31,32)/t11-,12-,15-/m0/s1 SMILES (mnx) [CH3:1][O:33][C:14]1=[C:13]([OH:25])[CH:4]=[CH:2][C:10]([C:18]([C@H:15]([CH2:8][OH:24])[S:34][CH2:9][C@@H:12]([C:19](=[N:22][CH2:7][C:17](=[O:27])[OH:28])[OH:30])[N:23]=[C:16]([CH2:5][CH2:3][C@@H:11]([C:20](=[O:31])[OH:32])[NH2:21])[OH:26])=[O:29])=[CH:6]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0