sesaminol 2-O-beta-D-gentiobioside

Properties Image MNX_ID MNXM114387 reference chebi:145785 formula C32H38O17 global charge 0 mol weight 694.639 InChIKey YIGQNWGFLQZODP-SFMWUWOUSA-N InChI InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1 SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C3[C@H]3OC[C@H]5[C@@H]3CO[C@@H]5C3=CC5=C(C=C3)OCO5)OCO4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][C:16]2=[C:18]([CH:3]=[C:12]1[C@@H:29]1[C@H:14]3[CH2:7][O:41][C@H:30]([C:13]4=[CH:4][C:19]5=[C:20]([CH:5]=[C:17]4[O:47][C@H:32]4[C@H:28]([OH:39])[C@@H:26]([OH:37])[C@H:24]([OH:35])[C@@H:22]([CH2:9][O:42][C@H:31]6[C@H:27]([OH:38])[C@@H:25]([OH:36])[C@H:23]([OH:34])[C@@H:21]([CH2:6][OH:33])[O:48]6)[O:49]4)[O:46][CH2:11][O:45]5)[C@H:15]3[CH2:8][O:40]1)[O:44][CH2:10][O:43]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0