Molecule ID: 25245116

IUPAC Name: (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate

Description: The molecule is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is a conjugate base of a 4-coumaroylshikimic acid.

SMILES: O=C(/C=C/c1ccc([O-])cc1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O

SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 1.2