Metabolomics Structure Database

 
MW REGNO: 56339
Common Name:Pentaethylene glycol
Systematic Name:3,6,9,12-tetraoxatetradecane-1,14-diol
RefMet Name:Pentaethylene glycol
Synonyms:HO[CH2CH2O]5H; PENTAETHYLENE GLYCOL [PubChem Synonyms]
Exact Mass:
238.1416 (neutral)    Calculate m/z:
Formula:C10H22O6
InChIKey:JLFNLZLINWHATN-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Ethers [C0000254]
ClassyFire direct parent:Polyethylene glycols [C0003338]
MoNA MS spectra:View MS spectra
SMILES:C(COCCOCCOCCOCCO)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:62551
CHEBI ID:39631
HMDB ID:HMDB0256256
EPA CompTox DB:DTXCID407579
Plant Metabolite Hub(Pmhub):MS000007276

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 13  
van der Waals Molecular volume: 234.30 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.38 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 6  
logP: 1.89  
Molar Refractivity: 62.35  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 10  

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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