Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	18873
Common Name:	PI(13:0/22:2(13Z,16Z))
Systematic Name:	1-tridecanoyl-2-(13Z,16Z-docosadienoyl)-glycero-3-phospho-(1'-myo-inositol)
Synonyms:	[PubChem Synonyms]
Exact Mass:	848.5415 (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:	C44H81O13P
InChIKey:	VKOLGTZUJRSPMQ-IKZJPZNLSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Diacylglycerophosphoinositols [GP0601]
SMILES:	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52927511
LIPID MAPS ID:	LMGP06010058
CHEBI ID:	138557

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