Metabolomics Structure Database

 
MW REGNO: 6386
Common Name:TG(17:0/17:0/17:0)
Systematic Name:1,2,3-triheptadecanoyl-sn-glycerol
RefMet Name:TG 17:0/17:0/17:0
Synonyms:1,2,3-triheptadecanoyl-glycerol [PubChem Synonyms]
Exact Mass:
848.7833 (neutral)    Calculate m/z:
Formula:C54H104O6
InChIKey:FBFWDBGUSMGXPI-UHFFFAOYSA-N
LIPID MAPS Category:Glycerolipids [GL]
LIPID MAPS mainclass:Triradylglycerols [GL03]
LIPID MAPS subclass:Triacylglycerols [GL0301]
SMILES:CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3625612
LIPID MAPS ID:LMGL03010031
CHEBI ID:140863
HMDB ID:HMDB0031106
Chemspider ID:2860372

Calculated physicochemical properties (?):

Heavy Atoms: 60  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 53  
van der Waals Molecular volume: 987.58 Å3 molecule-1  
Toplogical Polar Sufrace Area: 78.90 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 6  
logP: 18.45  
Molar Refractivity: 258.08  
Fraction sp3 Carbons: 0.94  
sp3 Carbons: 51  

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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