Molecule ID: 53359460

IUPAC Name: 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-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-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an aromatic ketone, a member of catechols, a monohydroxybenzoic acid and a member of guaiacols.

SMILES: COc1cc(C(=O)Cc2cccc(O)c2C(=O)O)cc(O)c1O

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

InChI: InChI=1S/C16H14O7/c1-23-13-7-9(6-12(19)15(13)20)11(18)5-8-3-2-4-10(17)14(8)16(21)22/h2-4,6-7,17,19-20H,5H2,1H3,(H,21,22)

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 2.2