Molecule ID: 440370

IUPAC Name: 2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxybenzoic acid

Description: The molecule is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a dihydroxybenzoic acid and a benzoate ester. It is a conjugate acid of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate.

SMILES: O=C(Oc1cc(O)cc(O)c1C(=O)O)c1ccc(O)c(O)c1

SELFIES: [O][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]

InChI: InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 2.0