Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


5-alpha-cholestan-3-one synonyms

5alpha-cholestan-3-one; 3-Keto-5alpha-cholestane; 5alpha-Cholestan-3-one


Graphical representations:


View large 3D structure

Molecular Formula: C27H46O

Natural Isotopic Abundance Mass: 386.65354

Mono-Isotopic Molecular Masses:

  • C12N14: 386.3548660987
  • C13N14: 413.4454467193
  • C12N15: 386.3548660987
  • C13N15: 413.4454467193

InChI string: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

PubChem Compound (CID): 92128
CAS Registry number: 566-88-1
Sigma-Aldrich: C8128_SIGMA
ChEBI: CHEBI:17762
ZINC: ZINC03860283
ChemSpider: 83174
KEGG Compound ID: C03238
MMCD: cq_01957
MDL: MFCD00065901

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,