Molecule ID: 72193641

IUPAC Name: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Description: The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.

SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)cc(OC)c1O

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

InChI: InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: -0.1