genistin 7-O-gentiobioside

Properties Image MNX_ID MNXM114677 reference chebi:145776 formula C27H30O15 global charge 0 mol weight 594.522 InChIKey YKBIHKIVJICDCU-UMUUNPGWSA-N InChI InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-9-17-21(33)23(35)25(37)27(42-17)40-12-5-14(30)18-15(6-12)38-8-13(19(18)31)10-1-3-11(29)4-2-10/h1-6,8,16-17,20-30,32-37H,7,9H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 SMILES O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12 MNX internals InChI (mnx) InChI=1/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-9-17-21(33)23(35)25(37)27(42-17)40-12-5-14(30)18-15(6-12)38-8-13(19(18)31)10-1-3-11(29)4-2-10/h1-6,8,16-17,20-30,32-37H,7,9H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 SMILES (mnx) [CH:1]1=[CH:3][C:11]([OH:29])=[CH:4][CH:2]=[C:10]1[C:13]1=[CH:8][O:38][C:15]2=[CH:6][C:12]([O:40][C@H:27]3[C@H:25]([OH:37])[C@@H:23]([OH:35])[C@H:21]([OH:33])[C@@H:17]([CH2:9][O:39][C@H:26]4[C@H:24]([OH:36])[C@@H:22]([OH:34])[C@H:20]([OH:32])[C@@H:16]([CH2:7][OH:28])[O:41]4)[O:42]3)=[CH:5][C:14]([OH:30])=[C:18]2[C:19]1=[O:31]

Parent-child relations graph

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