Molecule ID: 134716627

IUPAC Name: 5-[(E)-2-carboxyethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenolate

Description: The molecule is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. It derives from a trans-caffeate. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-caffeic acid.

SMILES: O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([O-])c1

SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/p-1/b4-2+/t10-,12-,13+,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: -0.8