RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0100899
RefMet name	PI P-16:0/18:0
Alternative name	PI(P-16:0/18:0)
Synonyms	PubChem Synonyms
Sum Composition	PI P-34:0	View other entries in RefMet with this sum composition
Exact mass	822.562218 (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	C43H83O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19886 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C43H83O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)3 5-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h31,33,36,38-43,45-49H,3-30,32,34-35H2,1-2H3,(H,50,51)/b33-31-/t36-,38-,39-,4 0+,41-,42-,43-/m1/s1
InChIKey	STFKRHBCCCOTHI-ZEJJAFIFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=CCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O 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 P-16:0/18:0 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 P-16:0/18:0
External Links
Pubchem CID	52928520
LIPID MAPS	LMGP06030013
Structural annotation level
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Abbrev	# of Studies	Refmet name(exact structures)	Systematic name
PI P-34:0	1	PI P-18:0/16:0	1-(1Z-octadecenyl)-2-hexadecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI P-34:0		PI P-16:0/18:0	1-(1Z-hexadecenyl)-2-octadecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI P-34:0		PI P-20:0/14:0	1-(1Z-eicosenyl)-2-tetradecanoyl-glycero-3-phospho-(1'-myo-inositol)