RefMet Compound Details

MW structure141 (View MW Metabolite Database details)
RefMet nameIsobutyric acid
Systematic name2-methyl-propanoic acid
SMILESCC(C)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 4:0 View other entries in RefMet with this sum composition
Exact mass88.052430 (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
FormulaC4H8O2View other entries in RefMet with this formula
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyKQNPFQTWMSNSAP-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassBranched FA
Pubchem CID6590
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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