Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C7H8NO2+

Natural Isotopic Abundance Mass: 138.14392

Mono-Isotopic Molecular Masses:

  • C12N14: 138.0555035062
  • C13N14: 145.0789873708
  • C12N15: 139.0525383994
  • C13N15: 146.076022264

InChI string: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1

IUPAC: 1-methylpyridine-5-carboxylate

PubChem Compound (CID): 5570
KEGG Compound ID: C01004
CAS Registry number: 535-83-1 60388-20-7 6138-41-6
ChEBI: 18123
CCRIS: 1332
Beilstein Handbook Reference: 5-22-02-00143
EINECS: 208-620-5

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,