Molecule ID: 11988368

IUPAC Name: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Description: The molecule is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside.

SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

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

InChI: InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 324.0 Ų
- LogP: -2.8