Molecule ID: 49792003

IUPAC Name: (2R,3S,4S,5S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyhexanedioate

Description: The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-caffeoylglucaric acid.

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

SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2][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]

InChI: InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: 0.1