Molecule ID: 443627

IUPAC Name: (4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid

Description: The molecule is a gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. It is a gamma-amino acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion.

SMILES: N[C@@H]1CC(C(=O)O)=CC(=O)[C@H]1O

SELFIES: [N][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: -3.9