Molecule ID: 1245

IUPAC Name: 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

Description: The molecule is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a vanillylmandelate.

SMILES: COc1cc(C(O)C(=O)O)ccc1O

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

InChI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: -0.2