brassicasterol 3-beta-D-glucoside

Properties Image MNX_ID MNXM14611 reference chebi:145041 formula C34H56O6 global charge 0 mol weight 560.816 InChIKey ILUZPRRJJSFYEH-OBNQGTFASA-N InChI InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7+/t20-,21+,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7+/t20-,21+,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 SMILES (mnx) [CH3:1][CH:19]([CH3:2])[C@@H:20]([CH3:3])/[CH:7]=[CH:8]/[C@@H:21]([CH3:4])[C@H:25]1[CH2:11][CH2:12][C@H:26]2[C@@H:24]3[CH2:10][CH:9]=[C:22]4[CH2:17][C@@H:23]([O:39][C@H:32]5[C@H:31]([OH:38])[C@@H:30]([OH:37])[C@H:29]([OH:36])[C@@H:28]([CH2:18][OH:35])[O:40]5)[CH2:13][CH2:15][C@:33]4([CH3:5])[C@H:27]3[CH2:14][CH2:16][C@:34]12[CH3:6]

Parent-child relations graph

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