RefMet Compound Details

MW structure37305 (View MW Metabolite Database details)
RefMet name3-Methyladipic acid
Systematic name(3S)-3-methylhexanedioic acid
SMILESC[C@@H](CCC(=O)O)CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 7:1;O2 View other entries in RefMet with this sum composition
Exact mass160.073560 (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
FormulaC7H12O4View other entries in RefMet with this formula
InChIKeySYEOWUNSTUDKGM-YFKPBYRVSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID6999745
Annotation level2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)