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: C17H23NO3

Natural Isotopic Abundance Mass: 289.36942

Mono-Isotopic Molecular Masses:

  • C12N14: 289.1677936098
  • C13N14: 306.2248258524
  • C12N15: 290.164828503
  • C13N15: 307.2218607456

InChI string: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1

PubChem Compound (CID): 174174
CAS Registry number: 51-55-8
Sigma-Aldrich: A0132_SIGMA
ChEBI: CHEBI:16684
EPA DSSTox: 48639
ChemSpider: 19951946
KEGG Compound ID: D00113
MMCD: cq_00971
MDL: MFCD00022622
PDB Compound ID: OIN

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,