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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52928501
LIPID MAPS ID:	LMGP06020087

Calculated physicochemical properties (?):

Heavy Atoms:	60
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	44
van der Waals Molecular volume:	931.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	192.44 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	12
logP:	13.57
Molar Refractivity:	244.63
Fraction sp3 Carbons:	0.98
sp3 Carbons:	46

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