Molecule ID: 443653

IUPAC Name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one

Description: The molecule is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside.

SMILES: COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][O][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O]

InChI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,26-30H,8H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: -0.9