Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6357
Common Name:	TG(18:0/18:0/18:0)
Systematic Name:	1,2,3-trioctadecanoyl-sn-glycerol
RefMet Name:	TG 18:0/18:0/18:0
Synonyms:	1,2,3-trioctadecanoyl-glycerol [PubChem Synonyms]
Exact Mass:	890.8302 (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:	C57H110O6
InChIKey:	DCXXMTOCNZCJGO-UHFFFAOYSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11146
LIPID MAPS ID:	LMGL03010002
CHEBI ID:	45956
HMDB ID:	HMDB0005393
Chemspider ID:	10673
METLIN ID:	4701
Plant Metabolite Hub(Pmhub):	MS000174997

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