an anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside

Properties Image MNX_ID MNXM741728 reference chebi:77944 formula C32H36O19*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]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC([O-])=C3)=CC([*])=C1O MNX internals InChI (mnx) InChI=1/C34H42O19/c1-11-3-13(4-12(2)22(11)39)30-19(50-34-31(27(44)25(42)21(9-36)52-34)53-32-28(45)23(40)16(38)10-47-32)7-15-17(48-30)5-14(37)6-18(15)49-33-29(46)26(43)24(41)20(8-35)51-33/h3-7,16,20-21,23-29,31-36,38,40-46H,8-10H2,1-2H3,(H-,37,39)/t16-,20-,21-,23+,24-,25-,26+,27+,28-,29-,31-,32+,33-,34-/m1/s1/i1+1,2+1 SMILES (mnx) [13CH3:1][C:11]1=[CH:3][C:13]([C:30]2=[O+:48][C:17]3=[C:15]([CH:7]=[C:19]2[O:50][C@H:34]2[C@H:31]([O:53][C@H:32]4[C@H:28]([OH:45])[C@@H:23]([OH:40])[C@H:16]([OH:38])[CH2:10][O:47]4)[C@@H:27]([OH:44])[C@H:25]([OH:42])[C@@H:21]([CH2:9][OH:36])[O:52]2)[C:18]([O:49][C@H:33]2[C@H:29]([OH:46])[C@@H:26]([OH:43])[C@H:24]([OH:41])[C@@H:20]([CH2:8][OH:35])[O:51]2)=[CH:6][C:14]([OH:37])=[CH:5]3)=[CH:4][C:12]([13CH3:2])=[C:22]1[O-:39]

Parent-child relations graph

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