Molecule ID: 13887348

IUPAC Name: (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid

Description: The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a dicarboxylic acid, a cinnamate ester, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a trans-caffeic acid.

SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](O)C(=O)O

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

InChI: InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 0.1