Metabolomics Structure Database

 
MW REGNO: 8971
Common Name:TG(14:0/14:0/14:0)
Systematic Name:1,2,3-tritetradecanoyl-sn-glycerol
RefMet Name:TG 14:0/14:0/14:0
Synonyms:Trimyristin; 1,2,3-tri-myristoyl-glycerol; 1,2,3-tritetradecanoyl-glycerol [PubChem Synonyms]
Exact Mass:
722.6424 (neutral)    Calculate m/z:
Formula:C45H86O6
InChIKey:DUXYWXYOBMKGIN-UHFFFAOYSA-N
LIPID MAPS Category:Glycerolipids [GL]
LIPID MAPS mainclass:Triradylglycerols [GL03]
LIPID MAPS subclass:Triacylglycerols [GL0301]
Massbank MS spectra:View MS spectra
SMILES:CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11148
LIPID MAPS ID:LMGL03012616
CHEBI ID:77391
HMDB ID:HMDB0042061
Chemspider ID:10675
Plant Metabolite Hub(Pmhub):MS000049197

Calculated physicochemical properties (?):

Heavy Atoms: 51  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 44  
van der Waals Molecular volume: 831.88 Å3 molecule-1  
Toplogical Polar Sufrace Area: 78.90 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 6  
logP: 14.94  
Molar Refractivity: 216.52  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 42  

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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