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: C29H48O

Natural Isotopic Abundance Mass: 412.69082

Mono-Isotopic Molecular Masses:

  • C12N14: 412.3705161629
  • C13N14: 441.4678064591
  • C12N15: 412.3705161629
  • C13N15: 441.4678064591

InChI string: InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

PubChem Compound (CID): 5281330
CAS Registry number: 481-16-3
Sigma-Aldrich: S2424_SIGMA
ChemSpider: 4444707
LipidMAPS: LMST01040130
ZINC: ZINC02539633
KEGG Compound ID: C08836
MMCD: cq_03039
MDL: MFCD00003630

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,