Molecule ID: 46878427

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxylato-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a carbohydrate acid derivative anion that is the dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-).

SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc([O-])c([O-])c5)oc4c3)O[C@H](C(=O)O)[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][#C][O][C@H1][C@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][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/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 305.0 Ų
- LogP: 0.7