Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	19867
Common Name:	PI(O-18:0/20:0)
Systematic Name:	1-octadecyl-2-eicosanoyl-glycero-3-phospho-(1'-myo-inositol)
RefMet Name:	PI O-18:0/20:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	880.6405 (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:	C47H93O12P
InChIKey:	QGQXZDDBSBAZKA-LBIOPQPCSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphoinositols [GP0602]
SMILES:	CCCCCCCCCCCCCCCCCCOC[C@@H](COP(O)(=O)O[C@H]1C(O)[C@@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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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