BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Kynurenic Acid

Graphical representations:

Kynurenic acid image

Molecular Formula: C10 H7 N O3

Natural Isotopic Abundance Mass: 189.16748

Mono-Isotopic Molecular Masses:

  • C12N14: 189.0425930962
  • C13N14: 199.0761414742
  • C12N15: 190.0396279894
  • C13N15: 200.0731763674

InCHi String: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

canonical and isomeric SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-oxo-1H-quinoline-2-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
4-keto-1H-quinoline-2-carboxylic acid

PubChem Substance (SID):   85165202   8144530   29222963
PubChem Compound (CID):   3845
KEGG: Compound ID   C01717
CAS Registry IDs:   13593-94-7   492-27-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich K3375_SIGMA   ChEBI CHEBI:18344   ChemBank Spectrum_001116   ChemIDplus 013593947   ChemSpider 3712   NIST 2824791844   R&D Chemicals UX00002048   ChemDB 7245607   NCGC NCGC00024505-01

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.