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: C27H48O

Natural Isotopic Abundance Mass: 388.66942

Mono-Isotopic Molecular Masses:

  • C12N14: 388.3705161629
  • C13N14: 415.4610967835
  • C12N15: 388.3705161629
  • C13N15: 415.4610967835

InChI string: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

PubChem Compound (CID): 6665
CAS Registry number: 80-97-7 29466-38-4
Sigma-Aldrich: D6128_SIGMA
ChemIDplus: 029466384
ChemSpider: 6413
LipidMAPS: LMST01010077
ZINC: ZINC04262223
MMCD: cq_10733
MDL: MFCD00066413

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,