glycyrrhizin

Properties Image MNX_ID MNXM4605 reference chebi:29807 formula C42H59O16 global charge -3 mol weight 819.918 InChIKey LPLVUJXQOOQHMX-QWBHMCJMSA-K InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 SMILES CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 SMILES (mnx) [CH3:1][C:37]1([CH3:2])[C@@H:21]2[CH2:8][CH2:11][C@:42]3([CH3:7])[C@H:31]([C:20](=[O:43])[CH:16]=[C:18]4[C@@H:19]5[CH2:17][C@@:39]([CH3:4])([C:36](=[O:53])[OH:54])[CH2:13][CH2:12][C@:38]5([CH3:3])[CH2:14][CH2:15][C@:41]43[CH3:6])[C@@:40]2([CH3:5])[CH2:10][CH2:9][C@@H:22]1[O:55][C@@H:35]1[C@H:30]([O:58][C@H:34]2[C@H:27]([OH:48])[C@@H:23]([OH:44])[C@H:24]([OH:45])[C@@H:28]([C:32](=[O:49])[OH:50])[O:56]2)[C@@H:26]([OH:47])[C@H:25]([OH:46])[C@@H:29]([C:33](=[O:51])[OH:52])[O:57]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0