Molecule ID: 53359459

IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-6-hydroxybenzoic acid

Description: The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.

SMILES: O=C(Cc1cccc(O)c1C(=O)O)c1ccc(O)c(O)c1

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

InChI: InChI=1S/C15H12O6/c16-10-5-4-8(6-13(10)19)12(18)7-9-2-1-3-11(17)14(9)15(20)21/h1-6,16-17,19H,7H2,(H,20,21)

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 2.2