Molecule ID: 138911128

IUPAC Name: 2-hydroxy-4-[5-hydroxy-4-oxo-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-2-yl]phenolate

Description: The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside.

SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc([O-])c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/p-1/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 248.0 Ų
- LogP: 0.2