Molecule ID: 7091672

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate

Description: The molecule is a beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The major species at pH 7.3. It is a monocarboxylic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 4-methylumbelliferone beta-D-glucuronide.

SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12

SELFIES: [C][C][=C][C][=Branch1][C][=O][O][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][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1]

InChI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 0.1