delphinidin 3-O-beta-D-sambubioside

Properties Image MNX_ID MNXM1368874 reference metacycM:CPD-18092 formula C26H27O16 global charge -1 mol weight 595.486 InChIKey TWTOAJJIAAIGHT-AFAGGVQESA-M InChI InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-28,30-37H,6-7H2/p-1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 SMILES O=C1C=C([O-])C=C2OC(C3=CC(O)=C(O)C(O)=C3)=C(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=C12 MNX internals InChI (mnx) InChI=1/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-28,30-37H,6-7H2/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 SMILES (mnx) [CH:1]1=[C:8]([C:23]2=[C:16]([O:40][C@H:26]3[C@H:24]([O:42][C@H:25]4[C@H:22]([OH:37])[C@@H:19]([OH:34])[C@H:14]([OH:32])[CH2:7][O:38]4)[C@@H:21]([OH:36])[C@H:20]([OH:35])[C@@H:17]([CH2:6][OH:27])[O:41]3)[CH:5]=[C:10]3[C:11](=[O:29])[CH:3]=[C:9]([OH:28])[CH:4]=[C:15]3[O:39]2)[CH:2]=[C:13]([OH:31])[C:18]([OH:33])=[C:12]1[OH:30]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0