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: C19H28O2

Natural Isotopic Abundance Mass: 288.42442

Mono-Isotopic Molecular Masses:

  • C12N14: 288.208930143
  • C13N14: 307.2726720612
  • C12N15: 288.208930143
  • C13N15: 307.2726720612

InChI string: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

PubChem Compound (CID): 5881
CAS Registry number: 53-43-0
Sigma-Aldrich: D4000_SIGMA
ChEBI: CHEBI:28689
EPA DSSTox: 48799
LipidMAPS: LMST02020021
ZINC: ZINC03807917
NIH Clinical Collection: SAM001246922
KEGG Compound ID: C01227
MMCD: cq_00842
MDL: MFCD00003613
PDB Compound ID: AND

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,