Metabolomics Structure Database

 
MW REGNO: 34530
Common Name:Cholest-5-ene
Systematic Name:Cholest-5-ene
RefMet Name:Cholest-5-ene
Synonyms: [PubChem Synonyms]
Exact Mass:
370.3600 (neutral)    Calculate m/z:
Formula:C27H46
InChIKey:DTGDZMYNKLTSKC-HKQCOZBKSA-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=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:440663
LIPID MAPS ID:LMST01010243
CHEBI ID:28810
HMDB ID:HMDB0000941
KEGG ID:C05416
Chemspider ID:389543
METLIN ID:5889
EPA CompTox DB:DTXCID60811013
Plant Metabolite Hub(Pmhub):MS000018699

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 423.58 Å3 molecule-1  
Toplogical Polar Sufrace Area: 0.00 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 0  
logP: 8.42  
Molar Refractivity: 117.66  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 25  

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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