RefMet Compound Details

RefMet IDRM0036037
MW structure91321 (View MW Metabolite Database details)
RefMet namePE O-22:0/15:0
Alternative namePE(O-22:0/15:0)
Systematic name1-docosyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPE O-37:0 View other entries in RefMet with this sum composition
Exact mass747.614192 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC42H86NO7PView other entries in RefMet with this formula
InChIInChI=1S/C42H86NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-
33-31-29-27-25-16-14-12-10-8-6-4-2/h41H,3-40,43H2,1-2H3,(H,45,46)/t41-/m1/s1
InChIKeyXUWXZVMSEDFPPX-VQJSHJPSSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphoethanolamines
Sub ClassO-PE (Ether Phosphatidylethanolamines)
Pubchem CID145718286
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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