Molecule ID: 138911127

IUPAC Name: 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-yl]-2,6-dihydroxyphenolate

Description: The molecule is a flavonoid oxoanion that is the conjugate base of myricitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricitrin.

SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/p-1/t6-,14-,17+,18+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 1.2