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: 7235-40-7
MMCD: cq_01326
Beilstein Registry Number: 1917416
MDL number: MFCD00001556
CAS Registry number: 7235-40-7
Sigma-Aldrich: C9750_SIGMA
ChEBI: CHEBI:17579
EPA DSSTox: 30828
LipidMAPS: LMPR01070001
BioCyc: CPD1F-129
ZINC: ZINC06845076
Center for Chemical Genomics, University of Michigan: CCG-36062
ICCB-Longwood/NSRB Screening Facility, Harvard Medical School: HMS2091M17
ChemSpider: 4444129
KEGG Compound ID: C02094
NIST: 454894876

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,