RefMet Compound Details

RefMet IDRM0153896
MW structure66254 (View MW Metabolite Database details)
RefMet nameCAR 22:0
Systematic name3-(docosyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCAR 22:0 View other entries in RefMet with this sum composition
Exact mass483.428759 (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
FormulaC29H57NO4View other entries in RefMet with this formula
InChIInChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3
InChIKeyIUMXSSOVGPXXJL-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl carnitines
Pubchem CID71464577
ChEBI ID73105
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo