Molecule ID: 121596206

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

Description: The molecule is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide.

SMILES: O=C(CN=C(O)c1ccccc1[O-])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-1][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)/p-1/t9-,10-,11+,12-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 0.1