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: C28H44O

Natural Isotopic Abundance Mass: 396.64836

Mono-Isotopic Molecular Masses:

  • C12N14: 396.3392160345
  • C13N14: 424.4331514929
  • C12N15: 396.3392160345
  • C13N15: 424.4331514929

InChI string: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

PubChem Compound (CID): 444679
CAS Registry number: 57-87-4
Sigma-Aldrich: 45480_FLUKA
ChEBI: CHEBI:16933
ChemBank: ACon0_000429
LipidMAPS: LMST01030093
ZINC: ZINC04084618
MMDB: 55679.2
KEGG Compound ID: C01694
MMCD: cq_01089
MDL: MFCD00003623
PDB Compound ID: ERG

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,