Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Kynurenic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C10H7NO3

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)

PubChem Compound (CID): 3845
CAS Registry number: 13593-94-7 492-27-3
Sigma-Aldrich: K3375_SIGMA
ChEBI: CHEBI:18344
ChemBank: Spectrum_001116
ChemIDplus: 013593947
ChemSpider: 3712
NIST: 2824791844
KEGG Compound ID: C01717
R&D Chemicals: UX00002048
ChemDB: 7245607
NCGC: NCGC00024505-01

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,