Molecule ID: 21576546

IUPAC Name: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

Description: The molecule is an anthocyanin cation that is cyanidin attached to a 2''-O-galloyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an anthocyanin cation, a gallate ester, a beta-D-galactoside, a monosaccharide derivative and a beta-D-glucoside. It derives from a cyanidin cation.

SMILES: O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3[O+]=C(O)c3cc(O)c(O)c(O)c3)cc1-2

SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O+1][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][Branch1]

InChI: InChI=1S/C28H24O15/c29-9-21-23(37)24(38)26(43-27(39)11-4-17(34)22(36)18(35)5-11)28(42-21)41-20-8-13-15(32)6-12(30)7-19(13)40-25(20)10-1-2-14(31)16(33)3-10/h1-8,21,23-24,26,28-29,37-38H,9H2,(H6-,30,31,32,33,34,35,36,39)/p+1/t21-,23+,24+,26-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 248.0 Ų
- LogP: nan