soyasapogenol E 3-O-beta-D-glucuronate

Properties Image MNX_ID MNXM7780 reference chebi:62446 formula C36H55O9 global charge -1 mol weight 631.827 InChIKey CBJRVPYJFXDQDY-YHYIZMBSSA-M InChI InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 SMILES CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 MNX internals InChI (mnx) InChI=1/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 SMILES (mnx) [CH3:1][C:31]1([CH3:2])[CH2:16][C@H:20]2[C:19]3=[CH:8][CH2:9][C@@H:22]4[C@@:33]5([CH3:4])[CH2:12][CH2:11][C@H:24]([O:44][C@H:30]6[C@H:27]([OH:41])[C@@H:25]([OH:39])[C@H:26]([OH:40])[C@@H:28]([C:29](=[O:42])[OH:43])[O:45]6)[C@:34]([CH3:5])([CH2:18][OH:37])[C@@H:21]5[CH2:10][CH2:13][C@@:36]4([CH3:7])[C@:35]3([CH3:6])[CH2:15][CH2:14][C@@:32]2([CH3:3])[C:23](=[O:38])[CH2:17]1

Parent-child relations graph

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