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: C27H44O

Natural Isotopic Abundance Mass: 384.63766

Mono-Isotopic Molecular Masses:

  • C12N14: 384.3392160345
  • C13N14: 411.4297966551
  • C12N15: 384.3392160345
  • C13N15: 411.4297966551

InChI string: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

PubChem Compound (CID): 5280795
CAS Registry number: 1406-16-2 67-97-0
Sigma-Aldrich: C9774_SIAL
ChEBI: CHEBI:28940
ChemBank: SMP1_000068
ChemIDplus: 001406162
ChemSpider: 4444353
EINECS: 215-797-2
CCRIS: 5813
NIAID: 008382
EPA DSSTox: 34101
LipidMAPS: LMST03020001
PDSP: Prestwick_63
MMCD: cq_03040
MDL: MFCD00078131
PDB Compound ID: VD3

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,