Biological Magnetic Resonance Data Bank

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

Graphical representations:

Quinolinic acid image

View large 3D structure

Molecular Formula: C7 H5 N O4

Natural Isotopic Abundance Mass: 167.1189000000

Mono-Isotopic Molecular Masses:

  • C12N14: 167.021857654
  • C13N14: 174.045341519
  • C12N15: 168.018892547
  • C13N15: 175.0423764119

InChI String: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
pyridine-2,3-dicarboxylic acid

PubChem Substance (SID):   85165030   149970   6487
PubChem Compound (CID):   1066
KEGG: Compound ID   C03722
CAS Registry IDs:   18970-62-2   87314-99-6   89-00-9
PDB Chemical Component   NTM
Miscellaneous Databases and IDs:   CHEBI 16675   EINECS 201-874-8   NSC 13127

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,