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: C6H7NO

Natural Isotopic Abundance Mass: 109.12588

Mono-Isotopic Molecular Masses:

  • C12N14: 109.052763852
  • C13N14: 115.0728928788
  • C12N15: 110.0497987452
  • C13N15: 116.069927772

InChI string: InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

PubChem Compound (CID): 403
CAS Registry number: 63084-98-0 52985-09-8 51-78-5 123-30-8
Sigma-Aldrich: 35837_RIEDEL
ChEBI: CHEBI:17602
HSDB: 2640
BioCyc: CPD-259
ChemIDplus: 000123308
ChemSpider: 11562800
MMDB: 45710.3
EINECS: 204-616-2
CCRIS: 4146
NMRShiftDB: 10008620
CambridgeSoft Corporation: 443
EPA DSSTox: 4499
ZINC: ZINC04623758
KEGG Compound ID: C02372
ChemDB: 4260835
NIST Chemistry WebBook: 2544540830
PDB Compound ID: 4NL

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,