soyasapogenol A 3-O-beta-D-glucuronate

Properties Image MNX_ID MNXM7779 reference chebi:62443 formula C36H57O10 global charge -1 mol weight 649.842 InChIKey CZJIMKNMPZTDKL-KYCUXGCASA-M InChI InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 SMILES CC1(C)C[C@H]2C3=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@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/t19-,20+,21+,22-,23-,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:19]2[C:18]3=[CH:8][CH2:9][C@@H:21]4[C@@:33]5([CH3:4])[CH2:12][CH2:11][C@H:22]([O:45][C@H:30]6[C@H:25]([OH:40])[C@@H:23]([OH:38])[C@H:24]([OH:39])[C@@H:26]([C:29](=[O:43])[OH:44])[O:46]6)[C@:34]([CH3:5])([CH2:17][OH:37])[C@@H:20]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@H:28]([OH:42])[C@@H:27]1[OH:41]

Parent-child relations graph

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