Molecule ID: 443654

IUPAC Name: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is an anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin). It has a role as an antioxidant and a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a peonidin. It is a conjugate acid of a peonidin 3-O-beta-D-glucoside betaine.

SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][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][=C][C][=C][Ring2][Ring1][=C][O]

InChI: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: nan