Metabolomics Structure Database

 
MW REGNO: 34534
Common Name:3-ketocholesterol
Systematic Name:Cholest-5-en-3-one
RefMet Name:3-Ketocholesterol
Synonyms:Cholestenone (delta 5) [PubChem Synonyms]
Exact Mass:
384.3392 (neutral)    Calculate m/z:
Formula:C27H44O
InChIKey:GGCLNOIGPMGLDB-GYKMGIIDSA-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=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9908107
LIPID MAPS ID:LMST01010248
CHEBI ID:63906
HMDB ID:HMDB0246773

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 429.73 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 7.60  
Molar Refractivity: 118.05  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 24  

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

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