Metabolomics Structure Database

 
MW REGNO: 28718
Common Name:3S-squalene-2,3-epoxide
Systematic Name:2,3S-epoxy-2,6,10,15,19,23-hexamethyltetracosa-6E,10E,14E,18E,22-pentaene
RefMet Name:(S)-2,3-Epoxysqualene
Synonyms:(S)-2,3-epoxysqualene [PubChem Synonyms]
Exact Mass:
426.3862 (neutral)    Calculate m/z:
Formula:C30H50O
InChIKey:QYIMSPSDBYKPPY-RSKUXYSASA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:C30 isoprenoids (triterpenes) [PR0106]
LIPID MAPS level4class:Acyclic triterpenoids [LMPR010601]
SMILES:CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@@H]1OC1(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5459811
LIPID MAPS ID:LMPR0106010010
CHEBI ID:15441
HMDB ID:HMDB0001188
KEGG ID:C01054
MetaCyc ID:EPOXYSQUALENE
Plant Metabolite Hub(Pmhub):MS000017073

Calculated physicochemical properties (?):

Heavy Atoms: 31  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 15  
van der Waals Molecular volume: 510.79 Å3 molecule-1  
Toplogical Polar Sufrace Area: 12.53 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 10.39  
Molar Refractivity: 140.61  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 20  

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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