Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6487
Common Name:	TG(16:1(9Z)/17:0/20:0)
Systematic Name:	1-(9Z-hexadecenoyl)-2-heptadecanoyl-3-eicosanoyl-sn-glycerol
Synonyms:	TG(16:1/17:0/20:0)[iso6] [PubChem Synonyms]
Exact Mass:	874.7989 (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:	C56H106O6
InChIKey:	NLGPCELLFVUYST-JDMPLWDLSA-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)CCCCCCCCCCCCCCCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9544097
LIPID MAPS ID:	LMGL03010132

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