Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6392
Common Name:	TG(16:1(9Z)/17:1(9Z)/17:1(9Z))
Systematic Name:	1-(9Z-hexadecenoyl)-2,3-di-(9Z-heptadecenoyl)-sn-glycerol
RefMet Name:	TG 16:1(9Z)/17:1(9Z)/17:1(9Z)
Synonyms:	TG(16:1/17:1/17:1)[iso3] [PubChem Synonyms]
Exact Mass:	828.7207 (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:	C53H96O6
InChIKey:	XFUGMBAPQJQXQM-BSVRLTARSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=CCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9544005
LIPID MAPS ID:	LMGL03010037

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