RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135682
RefMet name5alpha-Cholestanone
Systematic name5alpha-cholestan-3-one
SynonymsPubChem Synonyms
Sum CompositionST 27:1;O View other entries in RefMet with this sum composition
Exact mass386.354865 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC27H46OView other entries in RefMet with this formula
Molecular descriptors
Molfile34464 (Download molfile/View MW Metabolite Database details)
InChIInChI=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,6-17H2,1-5H
3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyPESKGJQREUXSRR-UXIWKSIVSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassSterols
Sub ClassOxysterols
Distribution of 5alpha-Cholestanone in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 5alpha-Cholestanone
External Links
Pubchem CID92128
LIPID MAPSLMST01010174
ChEBI ID17762
KEGG IDC03238
HMDB IDHMDB0000871
Chemspider ID83174
MetaCyc IDCPD-1081
Spectral data for 5alpha-Cholestanone standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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