hederagenin 28-O-beta-D-glucopyranoside

Properties Image MNX_ID MNXM55959 reference chebi:67947 formula C36H58O9 global charge 0 mol weight 634.851 InChIKey WJMMBVSOQPALFO-DLQTVUGOSA-N InChI InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 SMILES CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 MNX internals InChI (mnx) InChI=1/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 SMILES (mnx) [CH3:1][C:31]1([CH3:2])[CH2:13][CH2:15][C@:36]2([C:30](=[O:43])[O:45][C@H:29]3[C@H:28]([OH:42])[C@@H:27]([OH:41])[C@H:26]([OH:40])[C@@H:22]([CH2:18][OH:37])[O:44]3)[CH2:16][CH2:14][C@:34]3([CH3:5])[C:20](=[CH:7][CH2:8][C@@H:24]4[C@@:32]5([CH3:3])[CH2:11][CH2:10][C@H:25]([OH:39])[C@@:33]([CH3:4])([CH2:19][OH:38])[C@@H:23]5[CH2:9][CH2:12][C@:35]43[CH3:6])[C@@H:21]2[CH2:17]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0