Metabolomics Structure Database

 
MW REGNO: 5775
Common Name:MG(0:0/16:0/0:0)
Systematic Name:2-hexadecanoyl-sn-glycerol
RefMet Name:MG 0:0/16:0/0:0
Synonyms:2-palmitoyl-glycerol [PubChem Synonyms]
Exact Mass:
330.2770 (neutral)    Calculate m/z:
Formula:C19H38O4
InChIKey:BBNYCLAREVXOSG-UHFFFAOYSA-N
LIPID MAPS Category:Glycerolipids [GL]
LIPID MAPS mainclass:Monoradylglycerols [GL01]
LIPID MAPS subclass:Monoacylglycerols [GL0101]
SMILES:CCCCCCCCCCCCCCCC(=O)OC(CO)CO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:123409
LIPID MAPS ID:LMGL01010025
CHEBI ID:75455
HMDB ID:HMDB0011533
Chemspider ID:110006
MetaCyc ID:CPD66-43
Plant Metabolite Hub(Pmhub):MS000008612

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 18  
van der Waals Molecular volume: 369.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.76 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 5.22  
Molar Refractivity: 95.86  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 18  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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