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

Properties Image MNX_ID MNXM741729 reference metacycM:Anthocyanidin-5-glucoside-3-sambubioside formula C32H31O17*8 global charge 1 mol weight   InChIKey   InChI   SMILES [*]C1=C([*])C([*])=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C(C3=C([*])C([*])=C([*])C([*])=C3[*])[O+]=C21 MNX internals InChI (mnx) InChI=1/C40H55O17/c1-13-14(2)17(5)26(18(6)15(13)3)36-23(52-40-37(31(48)29(46)25(11-42)54-40)57-38-32(49)27(44)22(43)12-51-38)9-21-34(55-36)19(7)16(4)20(8)35(21)56-39-33(50)30(47)28(45)24(10-41)53-39/h9,22,24-25,27-33,37-50H,10-12H2,1-8H3/q+1/t22-,24-,25-,27+,28-,29-,30+,31+,32-,33-,37-,38+,39+,40-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1 SMILES (mnx) [13CH3:1][C:13]1=[C:14]([13CH3:2])[C:17]([13CH3:5])=[C:26]([C:36]2=[C:23]([O:52][C@H:40]3[C@H:37]([O:57][C@H:38]4[C@H:32]([OH:49])[C@@H:27]([OH:44])[C@H:22]([OH:43])[CH2:12][O:51]4)[C@@H:31]([OH:48])[C@H:29]([OH:46])[C@@H:25]([CH2:11][OH:42])[O:54]3)[CH:9]=[C:21]3[C:34](=[O+:55]2)[C:19]([13CH3:7])=[C:16]([13CH3:4])[C:20]([13CH3:8])=[C:35]3[O:56][C@H:39]2[C@H:33]([OH:50])[C@@H:30]([OH:47])[C@H:28]([OH:45])[C@@H:24]([CH2:10][OH:41])[O:53]2)[C:18]([13CH3:6])=[C:15]1[13CH3:3]

Parent-child relations graph

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