RefMet Compound Details

MW structure31 (View MW Metabolite Database details)
RefMet namePelargonic acid
Alternative nameFA 9:0
Systematic namenonanoic acid
SMILESCCCCCCCCC(O)=O
Sum CompositionPelargonic acid View other entries in RefMet with this sum composition
Exact mass158.130680 (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
FormulaC9H18O2View other entries in RefMet with this formula
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyFBUKVWPVBMHYJY-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassSaturated FA
Pubchem CID8158
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo