Molecule ID: 11272944

IUPAC Name: (2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

Description: The molecule is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It derives from a hypolaetin.

SMILES: O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O

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

InChI: InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 275.0 Ų
- LogP: 0.0