RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0134539
RefMet name	PI P-20:0/16:0
Alternative name	PI(P-20:0/16:0)
Synonyms	PubChem Synonyms
Sum Composition	PI P-36:0	View other entries in RefMet with this sum composition
Exact mass	850.593518 (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	C45H87O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19936 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C45H87O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49) 44(45)51)56-39(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h33,35,38,40-45,47-51H,3-32,34,36-37H2,1-2H3,(H,52,53)/b35-33-/t38-,40- ,41-,42+,43-,44-,45-/m1/s1
InChIKey	CQYXHSNTTJYYCP-JREANITLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCC/C=COC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC 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-20:0/16:0 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-20:0/16:0
External Links
Pubchem CID	52928570
LIPID MAPS	LMGP06030063
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-36:0		PI P-16:0/20:0	1-(1Z-hexadecenyl)-2-eicosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI P-36:0		PI P-18:0/18:0	1-(1Z-octadecenyl)-2-octadecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI P-36:0		PI P-20:0/16:0	1-(1Z-eicosenyl)-2-hexadecanoyl-glycero-3-phospho-(1'-myo-inositol)