Peonidin 3-sambubioside 5-glucoside

Properties Image MNX_ID MNXM129153 reference chebi:176308 formula C33H41O20 global charge 1 mol weight 757.671 InChIKey SAYKPBCLCFGKFE-YHZZWPFKSA-O InChI InChI=1S/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7,19-28,30-36,39-45H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1 SMILES COC1=C(O)C=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]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C3)=C1 MNX internals InChI (mnx) InChI=1/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7,19-28,30-36,39-45H,8-10H2,1H3,(H-,37,38)/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1 SMILES (mnx) [CH3:1][O:46][C:17]1=[C:14]([O-:38])[CH:3]=[CH:2][C:11]([C:29]2=[O+:47][C:15]3=[C:13]([CH:7]=[C:18]2[O:49][C@H:33]2[C@H:30]([O:53][C@H:32]4[C@H:27]([OH:44])[C@@H:24]([OH:41])[C@@H:21]([CH2:10][OH:36])[O:51]4)[C@@H:26]([OH:43])[C@H:23]([OH:40])[C@@H:20]([CH2:9][OH:35])[O:52]2)[C:16]([O:48][C@H:31]2[C@H:28]([OH:45])[C@@H:25]([OH:42])[C@H:22]([OH:39])[C@@H:19]([CH2:8][OH:34])[O:50]2)=[CH:6][C:12]([OH:37])=[CH:5]3)=[CH:4]1

Parent-child relations graph

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