Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	19684
Common Name:	PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phospho-(1'-myo-inositol)
Synonyms:	[PubChem Synonyms]
Exact Mass:	880.5102 (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:	C47H77O13P
InChIKey:	GROKQQJYJNMCSC-LHJVNAOASA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Diacylglycerophosphoinositols [GP0601]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O
Studies:	-

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External database links:

PubChem CID:	52928322
LIPID MAPS ID:	LMGP06010869

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