RefMet Compound Details

MW structure42216 (View MW Metabolite Database details)
RefMet nameCAR 5:0
Systematic name(3S)-3-(pentanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCAR 5:0 View other entries in RefMet with this sum composition
Exact mass245.162709 (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
FormulaC12H23NO4View other entries in RefMet with this formula
InChIKeyVSNFQQXVMPSASB-JTQLQIEISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl carnitines
Pubchem CID53481619
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)