Molecule ID: 72551458

IUPAC Name: (2S,3S)-2-hydroxy-3-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid

Description: The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid.

SMILES: COc1cc(/C=C\C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][\C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3-/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 0.4