RefMet Compound Details

MW structure16177 (View MW Metabolite Database details)
RefMet namePE O-18:0/18:0
Alternative namePE(O-18:0/18:0)
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPE O-36:0 View other entries in RefMet with this sum composition
Exact mass733.598542 (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
FormulaC41H84NO7PView other entries in RefMet with this formula
InChIInChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-
24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
InChIKeyQCPADKHVNCTIOO-RRHRGVEJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphoethanolamines
Sub ClassO-PE (Ether Phosphatidylethanolamines)
Pubchem CID9547051
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving PE O-18:0/18:0

Rxn IDKEGG ReactionEnzyme
R04571 1-Alkyl-2-acylglycerophosphoethanolamine + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine + 2 Ferricytochrome b5 + 2 H2Oplasmanylethanolamine,ferrocytochrome b5:oxygen oxidoreductase (plasmenylethanolamine-forming)
R06364 CDP-ethanolamine + 1-Alkyl-2-acylglycerol <=> CMP + 1-Alkyl-2-acylglycerophosphoethanolamineCDPethanolamine:1-alkyl-2-acylglycerol ethanolaminephosphotransferase

Table of KEGG human pathways containing PE O-18:0/18:0

Pathway IDHuman Pathway# of reactions
hsa00565 Ether lipid metabolism 2
hsa01100 Metabolic pathways 1
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