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:


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Molecular Formula: C8H11NO2

Natural Isotopic Abundance Mass: 153.17844

Mono-Isotopic Molecular Masses:

  • C12N14: 153.0789786025
  • C13N14: 161.1058173049
  • C12N15: 154.0760134957
  • C13N15: 162.1028521981

InChI string: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

PubChem Compound (CID): 681
CAS Registry number: 62-31-7
MDL number: MFCD00012898
Beilstein Registry Number: 3656720
EC Number: 200-527-8
CAS Registry number: 51-61-6
Sigma-Aldrich: H8502_SIGMA
ChEBI: CHEBI:18243
LeadScope: LS-159
HSDB: 3068
ChemIDplus: 000051616
BIND: 156
EINECS: 200-110-0
KEGG Compound ID: C03758
NIST: 366576687

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,