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: C40H56

Natural Isotopic Abundance Mass: 536.87264

Mono-Isotopic Molecular Masses:

  • C12N14: 536.4382017976
  • C13N14: 576.5723953096
  • C12N15: 536.4382017976
  • C13N15: 576.5723953096

InChI string: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

PubChem Compound (CID): 5280489
CAS Registry number: 31797-85-0 116-32-5 7235-40-7
Sigma-Aldrich: C9750_SIGMA
ChEBI: CHEBI:17579
EPA DSSTox: 253
LipidMAPS: LMPR01070001
HSDB: 3264
ChemIDplus: 007235407
NINDS Approved Drug Screening Program: 01500143
ChemSpider: 4444129
EINECS: 230-636-6
CCRIS: 3245
KEGG Compound ID: C02094
NIAID: 003942
NIST Chemistry WebBook: 1220051118
MMCD: cq_01326
MDL: MFCD00001556

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,