Metabolomics Structure Database

 
MW REGNO: 6733
Common Name:TG(16:1(9Z)/20:0/20:0)
Systematic Name:1-(9Z-hexadecenoyl)-2,3-dieicosanoyl-sn-glycerol
RefMet Name:TG 16:1(9Z)/20:0/20:0
Synonyms:TG(16:1/20:0/20:0)[iso3] [PubChem Synonyms]
Exact Mass:
916.8459 (neutral)    Calculate m/z:
Formula:C59H112O6
InChIKey:KJVYOEKCDNOOAP-SZPKOVDMSA-N
LIPID MAPS Category:Glycerolipids [GL]
LIPID MAPS mainclass:Triradylglycerols [GL03]
LIPID MAPS subclass:Triacylglycerols [GL0301]
SMILES:CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:9544341
LIPID MAPS ID:LMGL03010378
HMDB ID:HMDB0045585
Chemspider ID:7823291

Calculated physicochemical properties (?):

Heavy Atoms: 65  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 57  
van der Waals Molecular volume: 1071.44 Å3 molecule-1  
Toplogical Polar Sufrace Area: 78.90 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 6  
logP: 20.18  
Molar Refractivity: 281.07  
Fraction sp3 Carbons: 0.92  
sp3 Carbons: 54  

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

  logo