Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	18564
Common Name:	PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms:	[PubChem Synonyms]
Exact Mass:	866.5098 (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:	C50H75O10P
InChIKey:	XACKZSRNTPEYBU-ZGXYWNPTSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoglycerols [GP04]
LIPID MAPS subclass:	Diacylglycerophosphoglycerols [GP0401]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52927240
LIPID MAPS ID:	LMGP04010977
HMDB ID:	HMDB0116605
Plant Metabolite Hub(Pmhub):	MS000009029

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