RefMet Compound Details

MW structure42281 (View MW Metabolite Database details)
RefMet nameCAR 9:0
Systematic name3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCAR 9:0 View other entries in RefMet with this sum composition
Exact mass301.225309 (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
FormulaC16H31NO4View other entries in RefMet with this formula
InChIKeyMPSPNFAQQQMFLK-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl carnitines
Pubchem CID53481660
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)