Metabolomics Structure Database

 
MW REGNO: 6690
Common Name:TG(16:0/20:0/20:0)
Systematic Name:1-hexadecanoyl-2,3-dieicosanoyl-sn-glycerol
RefMet Name:TG 16:0/20:0/20:0
Synonyms: [PubChem Synonyms]
Exact Mass:
918.8615 (neutral)    Calculate m/z:
Formula:C59H114O6
InChIKey:SXOXZWKQBXKGCG-LXXIDKMWSA-N
LIPID MAPS Category:Glycerolipids [GL]
LIPID MAPS mainclass:Triradylglycerols [GL03]
LIPID MAPS subclass:Triacylglycerols [GL0301]
SMILES:CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9544299
LIPID MAPS ID:LMGL03010335
CHEBI ID:229843
HMDB ID:HMDB0063749
Chemspider ID:7823249

Calculated physicochemical properties (?):

Heavy Atoms: 65  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 58  
van der Waals Molecular volume: 1074.08 Å3 molecule-1  
Toplogical Polar Sufrace Area: 78.90 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 6  
logP: 20.41  
Molar Refractivity: 281.16  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 56  

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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