RefMet Compound Details

RefMet IDRM0088022
MW structure91127 (View MW Metabolite Database details)
RefMet namePE 19:0/4:0
Alternative namePE(19:0/4:0)
Systematic name1-nonadecanoyl-2-butyryl-sn-glycero-3-phosphoethanolamine
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPE 23:0 View other entries in RefMet with this sum composition
Exact mass565.374357 (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
FormulaC28H56NO8PView other entries in RefMet with this formula
InChIInChI=1S/C28H56NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-4-2)25-36-38(32,33)35-23-22-29/h26H
,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyMXWNYUIXXPDBSG-AREMUKBSSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphoethanolamines
Sub ClassPE (Phosphatidylethanolamines)
Pubchem CID145718133
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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