RefMet Compound Details

MW structure49790 (View MW Metabolite Database details)
RefMet nameAcetylenedicarboxylate
Systematic namebut-2-ynedioic acid
SMILESC(#CC(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 4:3;O2 View other entries in RefMet with this sum composition
Exact mass113.995310 (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
FormulaC4H2O4View other entries in RefMet with this formula
InChIKeyYTIVTFGABIZHHX-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID371
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)