Molecule ID: 72193724

IUPAC Name: 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-5-olate

Description: The molecule is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-xyloside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-xyloside.

SMILES: O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12

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

InChI: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 0.9