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: C29H50O

Natural Isotopic Abundance Mass: 414.7067

Mono-Isotopic Molecular Masses:

  • C12N14: 414.3861662271
  • C13N14: 443.4834565233
  • C12N15: 414.3861662271
  • C13N15: 443.4834565233

InChI string: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

PubChem Compound (CID): 222284
CAS Registry number: 83-46-5
Sigma-Aldrich: S1270_SIGMA
EPA DSSTox: 30835
LipidMAPS: LMST01040129
ZINC: ZINC04095717
KEGG Compound ID: C01753
DTP/NCI: 49083
MMCD: cq_01129
MDL: MFCD00003631

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,