Molecule ID: 46878476

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

Description: The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(E)-O-feruloyl-D-galactaric acid.

SMILES: COc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-])ccc1[O-]

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-1][=C][C][=C][Ring2][Ring1][Branch2][O-1]

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)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: 0.5