RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0173322
RefMet name	PI O-20:0/14:1(9Z)
Systematic name	1-eicosyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PubChem Synonyms
Sum Composition	PI O-34:1	View other entries in RefMet with this sum composition
Exact mass	786.562218 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C40H83O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19825 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C43H83O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-52-34-36(54-37(44)32-30-28-26-24-22-14-12-10-8-6-4-2)3 5-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h10,12,36,38-43,45-49H,3-9,11,13-35H2,1-2H3,(H,50,51)/b12-10-/t36-,38-,39-,40 +,41-,42-,43-/m1/s1
InChIKey	XHBAJQIENPOPDE-PXUGTIMSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=CCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	O-PI (Ether Phosphatidylinositols)
Distribution of PI O-20:0/14:1(9Z) in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting PI O-20:0/14:1(9Z)
External Links
Pubchem CID	52928459
LIPID MAPS	LMGP06020045
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)