Molecule ID: 86289372

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-oxidophenyl)-7-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.

SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c([O-])cc(=O)cc-4oc3-c3ccc([O-])c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C@H1][Branch2][Ring2][Ring2][O][C][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Ring1][N][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]

InChI: InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,30-37H,7H2,(H,38,39)/p-2/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 288.0 Ų
- LogP: -1.2