Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	18823
Common Name:	PI(16:0/16:0)
Systematic Name:	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
RefMet Name:	PI 16:0/16:0
Synonyms:	Dipalmitoyl phosphatidylinositol [PubChem Synonyms]
Exact Mass:	810.5258 (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:	C41H79O13P
InChIKey:	IBUKXRINTKQBRQ-KCKFLZCVSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Diacylglycerophosphoinositols [GP0601]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779556
LIPID MAPS ID:	LMGP06010007
HMDB ID:	HMDB0009778
KEGG ID:	C01194
Plant Metabolite Hub(Pmhub):	MS000015468

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