RefMet Compound Details

MW structure37307 (View MW Metabolite Database details)
RefMet nameAlloisoleucine
Systematic name(2S,3R)-2-amino-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass131.094629 (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
FormulaC6H13NO2View other entries in RefMet with this formula
InChIKeyAGPKZVBTJJNPAG-UHNVWZDZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID99288
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)