Metabolomics Structure Database

 
MW REGNO: 34493
Common Name:5beta-cholestanone
Systematic Name:5beta-cholestan-3-one
RefMet Name:5beta-Cholestanone
Synonyms:5beta-Cholestan-3-one; 5beta-cholestan-3-one; Coprostan-3-one [PubChem Synonyms]
Exact Mass:
386.3549 (neutral)    Calculate m/z:
Formula:C27H46O
InChIKey:PESKGJQREUXSRR-JDIFZLMISA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Cholesterol and derivatives [ST0101]
SMILES:CC(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
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:92132
LIPID MAPS ID:LMST01010205
CHEBI ID:16074
HMDB ID:HMDB0011182
KEGG ID:C03091
Chemspider ID:83178
MetaCyc ID:CPD-1082
Plant Metabolite Hub(Pmhub):MS000012799

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 432.37 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 7.68  
Molar Refractivity: 118.08  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 26  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

  logo