Molecule ID: 5280552

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

Description: The molecule is the 2-caffeoyl derivative of isocitric acid. It derives from an isocitric acid. It is a conjugate acid of a 2-caffeoylisocitrate(3-).

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][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][C][Branch1][C][O][=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)/b4-2-

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: 0.1