Molecule ID: 122198215

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

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

SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccccc2[O-])[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 0.3