Molecule ID: 54478488

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

Description: The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid.

SMILES: O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O

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

InChI: InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13?/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: -0.2