Molecule ID: 121596205

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxybenzoyl)amino]acetyl]oxyoxane-2-carboxylic acid

Description: The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It derives from a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-).

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

SELFIES: [O][=C][Branch1][S][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]

InChI: InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -0.6