Biological Magnetic Resonance Data Bank

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

Graphical representations:

Nicotinic acid image

View large 3D structure

Molecular Formula: C6 H5 N O2

Natural Isotopic Abundance Mass: 123.1094000000

Mono-Isotopic Molecular Masses:

  • C12N14: 123.03202841
  • C13N14: 129.052157437
  • C12N15: 124.029063303
  • C13N15: 130.0491923299

InChI String: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

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

IUPAC: IUPAC systematic
pyridine-3-carboxylic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
nicotinic acid

PubChem Substance (SID):   85164940   148918   3552
PubChem Compound (CID):   938
KEGG: Compound ID   C00253
CAS Registry IDs:   10361-13-4   123574-58-3   16518-17-5   1976-28-9   28029-53-0   28029-54-1   36321-41-2   3789-96-6   53890-72-5   54-86-4   59-67-6   636-79-3   7069-06-9   823-77-8   99148-57-9
PDB Chemical Component   NIO
Miscellaneous Databases and IDs:   CHEBI 15940   Beilstein Handbook Reference 5-22-02-00057   NSC 169454   EINECS 200-441-0   CCRIS 1902   HSDB 3134

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,