Metabolomics Structure Database

 
MW REGNO: 43449
Common Name:Gemfibrozil
Systematic Name:5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
RefMet Name:Gemfibrozil
Synonyms: [PubChem Synonyms]
Exact Mass:
250.1569 (neutral)    Calculate m/z:
Formula:C15H22O3
InChIKey:HEMJJKBWTPKOJG-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenol ethers [C0002341]
ClassyFire subclass:Phenol ethers [C0002341]
ClassyFire direct parent:Aromatic homomonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:Cc1ccc(C)c(c1)OCCCC(C)(C)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3463
CHEBI ID:5296
HMDB ID:HMDB0015371
KEGG ID:C07020
Chemspider ID:3345
EPA CompTox DB:DTXCID20652
Plant Metabolite Hub(Pmhub):MS000002625

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 6  
van der Waals Molecular volume: 260.61 Å3 molecule-1  
Toplogical Polar Sufrace Area: 46.53 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 3.86  
Molar Refractivity: 72.55  
Fraction sp3 Carbons: 0.53  
sp3 Carbons: 8  

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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