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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

PubChem Compound (CID): 8955
CAS Registry number: 145-13-1
Sigma-Aldrich: P9129_SIGMA
ChEBI: CHEBI:16581
LipidMAPS: LMST02030088
ZINC: ZINC03861150
PDSP: Prestwick_859
KEGG Compound ID: D00143
MMCD: cq_01250
MDL: MFCD00003628
PDB Compound ID: PLO

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,