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: C21H32O2

Natural Isotopic Abundance Mass: 316.47758

Mono-Isotopic Molecular Masses:

  • C12N14: 316.2402302714
  • C13N14: 337.3106818652
  • C12N15: 316.2402302714
  • C13N15: 337.3106818652

InChI string: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

CAS Registry number: 566-65-4
ChEBI: CHEBI:28952
ChemSpider: 83782
DTP/NCI: 18319
KEGG Compound ID: C03681
MDL: MFCD00067132
MMCD: cq_02185
PDB Compound ID: CI2
PubChem Compound (CID): 92810
Sigma-Aldrich: P7754_SIGMA

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,