Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6372
Common Name:	TG(16:0/16:0/16:1(9Z))
Systematic Name:	1,2-dihexadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol
RefMet Name:	TG 16:0/16:0/16:1(9Z)
Synonyms:	TG(16:0/16:0/16:1)[iso3] [PubChem Synonyms]
Exact Mass:	804.7207 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C51H96O6
InChIKey:	FEKLSEFRUGWUOS-DLOIZKPKSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9543986
LIPID MAPS ID:	LMGL03010017
CHEBI ID:	85427
HMDB ID:	HMDB0005359
Chemspider ID:	7822936
METLIN ID:	4716
Plant Metabolite Hub(Pmhub):	MS000153060

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