Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201268
Common Name:	PI(18:1(9Z)/18:1(9Z))
Systematic Name:	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
Synonyms:	PI(36:2); PI(18:1/18:1); 1,2-dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) [PubChem Synonyms]
Exact Mass:	862.5571 (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:	C45H83O13P
InChIKey:	LALGUHSIWLNTNW-ILFVSBPISA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Diacylglycerophosphoinositols [GP0601]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=CCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5771759
LIPID MAPS ID:	LMGP06010966

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