RefMet Compound Details

RefMet ID	RM0096437
MW structure	91328 (View MW Metabolite Database details)
RefMet name	PE O-22:0/21:0
Alternative name	PE(O-22:0/21:0)
Systematic name	1-docosyl-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine
SMILES	CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PE O-43:0	View other entries in RefMet with this sum composition
Exact mass	831.708092 (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	C48H98NO7P	View other entries in RefMet with this formula
InChI	InChI=1S/C48H98NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49)56-48(50)41- 39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h47H,3-46,49H2,1-2H3,(H,51,52)/t47-/m1/s1
InChIKey	VEXTXILTBKVHOZ-QZNUWAOFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoethanolamines
Sub Class	O-PE (Ether Phosphatidylethanolamines)
Pubchem CID	145718293
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)