Molecule ID: 14104340

IUPAC Name: (2S,3R,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexanedioic acid

Description: The molecule is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-).

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

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

InChI: InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: -0.8