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: C19H30O2

Natural Isotopic Abundance Mass: 290.4403

Mono-Isotopic Molecular Masses:

  • C12N14: 290.2245802072
  • C13N14: 309.2883221254
  • C12N15: 290.2245802072
  • C13N15: 309.2883221254

InChI string: InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

PubChem Compound (CID): 5879
CAS Registry number: 53-41-8
Sigma-Aldrich: 219010_ALDRICH
ChEBI: CHEBI:16032
ChemIDplus: 000053418
Caswell No.: 051G
Shanghai Institute of Organic Chemistry: 1x8j
ChemSpider: 5668
MMDB: 31956.7
EINECS: 200-173-4
DTP/NCI: 9898
EPA Pesticide Chemical Code: 126501
LipidMAPS: LMST02020001
ZINC: ZINC03861550
PDSP: Prestwick_689
KEGG Compound ID: C00523
Beilstein Handbook Reference: 4-08-00-00642
NCGC: NCGC00161664-02
MMCD: cq_00374
MDL: MFCD00003618

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,