Molecule ID: 21120349

IUPAC Name: [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 3,4,5-trihydroxybenzoate

Description: The molecule is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has a role as a Camellia sinensis metabolite. It derives from an aldehydo-D-glucose and a gallic acid.

SMILES: O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](O)[C@H](O)CO

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

InChI: InChI=1S/C13H16O10/c14-3-8(18)11(20)12(21)9(4-15)23-13(22)5-1-6(16)10(19)7(17)2-5/h1-2,4,8-9,11-12,14,16-21H,3H2/t8-,9+,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: -2.3