Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	17630
Common Name:	PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phospho-(1'-sn-glycerol)
Synonyms:	PG(18:1/22:6) [PubChem Synonyms]
Exact Mass:	820.5254 (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:	C46H77O10P
InChIKey:	FZJRPYWBMGYDIA-JJTNLPPNSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoglycerols [GP04]
LIPID MAPS subclass:	Diacylglycerophosphoglycerols [GP0401]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52926308
LIPID MAPS ID:	LMGP04010043
CHEBI ID:	89352
HMDB ID:	HMDB0010644
Chemspider ID:	24768143
Plant Metabolite Hub(Pmhub):	MS000015453

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