Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	7434
Common Name:	TG(20:0/20:1(11Z)/20:1(11Z))
Systematic Name:	1-eicosanoyl-2,3-di-(11Z-eicosenoyl)-sn-glycerol
Synonyms:	TG(20:0/20:1/20:1)[iso3] [PubChem Synonyms]
Exact Mass:	970.8928 (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:	C63H118O6
InChIKey:	QPNVLDQSHXVPMG-JMYPUKFOSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=CCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9545040
LIPID MAPS ID:	LMGL03011079
HMDB ID:	HMDB0005418
Chemspider ID:	7823990

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