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/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

PubChem Compound (CID): 5801
CAS Registry number: 51-19-4 95-55-6
Thomson Pharma: 00058186
CCRIS: 4144
Ambinter: STK286021
DiscoveryGate: 5801
CambridgeSoft Corporation: 442
DTP/NCI: 1534
DrugBank: EXPT00102
ZINC: ZINC00157526
HSDB: 4246
NMRShiftDB: 10008619
NIST Chemistry WebBook: 311336648
UM-BBD: c0316
MMDB: 20629.2
NIAID: 019900
ChemDB: 4260833
ChemIDplus: 000095556
ChEBI: CHEBI:18112
NIST: 311336648
EPA DSSTox: 4498
EINECS: 202-431-1
KEGG Compound ID: C01987
NCGC: NCGC00091188-01
Sigma-Aldrich: A71301_ALDRICH
PDB Compound ID: 2AF

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,