Molecule ID: 122198200

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylate

Description: The molecule is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of p-tolyl beta-D-glucuronide. It has a role as a rat metabolite and a mouse metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a p-tolyl beta-D-glucuronide.

SMILES: Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/p-1/t8-,9-,10+,11-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 1.0