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: C30H50

Natural Isotopic Abundance Mass: 410.718

Mono-Isotopic Molecular Masses:

  • C12N14: 410.391251605
  • C13N14: 440.491896739
  • C12N15: 410.391251605
  • C13N15: 440.491896739

InChI string: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

PubChem Compound (CID): 5280370
CAS Registry number: 111-02-4
Sigma-Aldrich: S3626_SIGMA
LipidMAPS: LMPR01060008
ChemSpider: 4444065
KEGG Compound ID: C00751
MMCD: cq_00507
MDL: MFCD00008912

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,