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:

Trigonelline image

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Molecular Formula: C7 H8 N O2 +

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

isomeric and canonical SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   111677729   210423   4250
PubChem Compound (CID):   5570
KEGG: Compound ID   C01004
CAS Registry IDs:   535-83-1   60388-20-7   6138-41-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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.

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,