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: C30H50O

Natural Isotopic Abundance Mass: 426.7174

Mono-Isotopic Molecular Masses:

  • C12N14: 426.3861662271
  • C13N14: 456.4868113611
  • C12N15: 426.3861662271
  • C13N15: 456.4868113611

InChI string: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

PubChem Compound (CID): 246983
CAS Registry number: 79-63-0
Sigma-Aldrich: L5768_SIGMA
ChEBI: CHEBI:16521
ChemSpider: 216175
CambridgeSoft Corporation: 5602
LipidMAPS: LMST01010017
ZINC: ZINC03870056
KEGG Compound ID: C01724
MMCD: cq_01107
MDL: MFCD00021108

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,