Molecule ID: 25245208

IUPAC Name: 1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylate

Description: The molecule is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid.

SMILES: O=C([O-])CC(C(=O)O)C(OC(=O)/C=C\c1ccc([O-])c([O-])c1)C(=O)O

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

InChI: InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2-

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: 2.1