delphinidin 3-O-beta-D-sambubioside

Properties Image MNX_ID MNXM1368873 reference chebi:74810 formula C26H29O16 global charge 1 mol weight 597.502 InChIKey TWYYVOVDSNRIJM-AFAGGVQESA-O 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/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 SMILES OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 SMILES (mnx) [CH:1]1=[C:8]([C:23]2=[O+:39][C:15]3=[CH:4][C:9]([OH:28])=[CH:3][C:11]([OH:29])=[C:10]3[CH:5]=[C:16]2[O:40][C@H:26]2[C@H:24]([O:42][C@H:25]3[C@H:22]([OH:37])[C@@H:19]([OH:34])[C@H:14]([OH:32])[CH2:7][O:38]3)[C@@H:21]([OH:36])[C@H:20]([OH:35])[C@@H:17]([CH2:6][OH:27])[O:41]2)[CH:2]=[C:13]([OH:31])[C:18]([O-:33])=[C:12]1[OH:30]

Parent-child relations graph

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