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: C27H46O2

Natural Isotopic Abundance Mass: 402.65294

Mono-Isotopic Molecular Masses:

  • C12N14: 402.3497807208
  • C13N14: 429.4403613414
  • C12N15: 402.3497807208
  • C13N15: 429.4403613414

InChI string: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

PubChem Compound (CID): 92094
CAS Registry number: 78656-14-1 37816-35-6 16698-36-5 119-13-1
Sigma-Aldrich: 47784_SUPELCO
ChEBI: CHEBI:47772
ChemIDplus: 000119131
ChemSpider: 83144
EINECS: 204-299-0
ZINC: ZINC04215541
KEGG Compound ID: C14151
MMCD: cq_09992
MDL: MFCD00067686

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,