Molecule ID: 72551454

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

Description: The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 4. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a trans-4-coumaric acid and a beta-D-glucose.

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

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

InChI: InChI=1S/C15H18O8/c16-7-10-12(19)14(13(20)15(21)22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13-,14+,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: -0.3