Molecule ID: 121596203

IUPAC Name: (2S,3S,4S,5R,6S)-6-(4-acetamido-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-).

SMILES: COc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1N=C(C)O

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

InChI: InChI=1S/C15H19NO9/c1-6(17)16-8-4-3-7(5-9(8)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -0.8