Metabolomics Structure Database

 
MW REGNO: 34370
Common Name:5beta,6beta-epoxy-cholesterol
Systematic Name:5beta,6beta-epoxy-cholestan-3beta-ol
RefMet Name:5beta,6beta-Epoxy-cholesterol
Synonyms:5beta,6beta-epoxy-cholestanol [PubChem Synonyms]
Exact Mass:
402.3498 (neutral)    Calculate m/z:
Formula:C27H46O2
InChIKey:PRYIJAGAEJZDBO-DTLXENBRSA-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]3C[C@@H]4[C@@]5(C[C@H](CC[C@]5(C)[C@H]3CC[C@]12C)O)O4
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:108109
LIPID MAPS ID:LMST01010010
CHEBI ID:28164
KEGG ID:C05418
MetaCyc ID:CPD-8897
Plant Metabolite Hub(Pmhub):MS000018701

Calculated physicochemical properties (?):

Heavy Atoms: 29  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 431.44 Å3 molecule-1  
Toplogical Polar Sufrace Area: 32.76 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 7.46  
Molar Refractivity: 120.11  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 27  

Human Pathway links:

REACTOME pathways containing this metabolite

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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