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: C42H80NO8P

Natural Isotopic Abundance Mass: 758.060261

Mono-Isotopic Molecular Masses:

  • C12N14: 757.56215506
  • C13N14: 799.7030582476
  • C12N15: 758.5591899532
  • C13N15: 800.7000931408

InChI string: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1

PubChem Compound (CID): 16213884
CAS Registry number: 8002-43-5
Beilstein Registry Number: 5209585
EC: 232-307-2
Sigma-Aldrich: 61752_FLUKA
ChemSpider: 17341551
LipidMAPS: LMGP01010592

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,