Molecule ID: 5281759

IUPAC Name: (E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

Description: The molecule is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a hydroxycinnamic acid, a monosaccharide derivative and a beta-D-glucoside. It derives from a trans-caffeic acid.

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

SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][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][Ring2][Ring1][Ring1]

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

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: -1.4