**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

petunidin 3-O-beta-D-galactoside betaine

Properties Image MNX_ID MNXM1586573 reference chebi:193102 formula C22H22O12 global charge 0 mol weight 478.406 InChIKey CCQDWIRWKWIUKK-XJESJRCUSA-N InChI InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18+,19+,20-,22-/m1/s1 SMILES COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(O)c1O MNX internals InChI (mnx) InChI=1/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-24,26-30H,7H2,1H3/t16-,18+,19+,20-,22-/m1/s1 SMILES (mnx) [CH3:1][O:31][c:14]1[cH:3][c:8](-[c:21]2[c:15]([O:33][C@H:22]3[C@H:20]([OH:30])[C@@H:19]([OH:29])[C@@H:18]([OH:28])[C@@H:16]([CH2:7][OH:23])[O:34]3)[cH:6][c:10]3[c:11](=[O:25])[cH:4][c:9]([OH:24])[cH:5][c:13]-3[o:32]2)[cH:2][c:12]([OH:26])[c:17]1[OH:27]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
CHEBI:193102 chebi:193102 CCQDWIRWKWIUKK-XJESJRCUSA-N	petunidin 3-O-beta-D-galactoside betaine petunidin 3-O-beta-D-galactoside