an anthocyanidin 3-O-sophoroside

Properties Image MNX_ID MNXM741726 reference chebi:77946 formula C27H28O15*2 global charge 0 mol weight   InChIKey   InChI   SMILES [*]C1=CC(C2=[O+]C3=C(C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=CC(O)=C3)=CC([*])=C1O MNX internals InChI (mnx) InChI=1/C29H34O15/c1-10-3-12(4-11(2)20(10)34)26-17(7-14-15(33)5-13(32)6-16(14)40-26)41-29-27(24(38)22(36)19(9-31)43-29)44-28-25(39)23(37)21(35)18(8-30)42-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/t18-,19-,21-,22-,23+,24+,25-,27-,28+,29-/m1/s1/i1+1,2+1 SMILES (mnx) [13CH3:1][C:10]1=[CH:3][C:12]([C:26]2=[O+:40][C:16]3=[CH:6][C:13]([OH:32])=[CH:5][C:15]([OH:33])=[C:14]3[CH:7]=[C:17]2[O:41][C@H:29]2[C@H:27]([O:44][C@H:28]3[C@H:25]([OH:39])[C@@H:23]([OH:37])[C@H:21]([OH:35])[C@@H:18]([CH2:8][OH:30])[O:42]3)[C@@H:24]([OH:38])[C@H:22]([OH:36])[C@@H:19]([CH2:9][OH:31])[O:43]2)=[CH:4][C:11]([13CH3:2])=[C:20]1[O-:34]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0