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: C8H11NO3

Natural Isotopic Abundance Mass: 169.17784

Mono-Isotopic Molecular Masses:

  • C12N14: 169.0738932246
  • C13N14: 177.100731927
  • C12N15: 170.0709281178
  • C13N15: 178.0977668202

InChI string: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

PubChem Compound (CID): 439260
CAS Registry number: 51-41-2
Sigma-Aldrich: A7257_SIGMA
ChEBI: CHEBI:18357
ChemBank: Spectrum_001009
ChemSpider: 388394
BIND: 1830
EPA DSSTox: 3378
NINDS Approved Drug Screening Program: 01500436
DrugBank: DB00368
KEGG Compound ID: D00076
PDB Compound ID: LNR LT4

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,