BMRB

Biological Magnetic Resonance Data Bank


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

Quinaldic Acid

Graphical representations:

quinaldic acid image

View large 3D structure

Molecular Formula: C10 H7 N O2

Natural Isotopic Abundance Mass: 173.16808

Mono-Isotopic Molecular Masses:

  • C12N14: 173.0476784741
  • C13N14: 183.0812268521
  • C12N15: 174.0447133673
  • C13N15: 184.0782617453

InChI String: InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
quinoline-2-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
quinaldic acid

PUBCHEM iupac CAS NAME
2-quinolinecarboxylic acid

PubChem Substance (SID):   85165209   574825   4372950
PubChem Compound (CID):   7124
KEGG: Compound ID   C06325
CAS Registry IDs:   93-10-7   16907-79-2
PDB Chemical Component   QNC   QND
Miscellaneous Databases and IDs:   Sigma-Aldrich 160660_ALDRICH   ChEBI CHEBI:18386   ChemIDplus 000093107   ChemSpider 13872848   EINECS 202-218-3   DTP/NCI 330739   Beilstein Handbook Reference 5-22-03-00183   ChemDB 4260323   NIST Chemistry WebBook 2915163757

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, https://www.nature.com/articles/sdata201773