RefMet Compound Details

MW structure1871 (View MW Metabolite Database details)
RefMet nameIsoleucine
Systematic name2S-Amino-3S-methylpentanoic acid
SMILESC[C@@H](CC)[C@H](N)C(O)=O
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
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID6306
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitationView measurements in targeted assays on human samples

Table of KEGG reactions in human pathways involving Isoleucine

Rxn IDKEGG ReactionEnzyme
R02197 L-Isoleucine + H2O + Oxygen <=> (S)-3-Methyl-2-oxopentanoic acid + Ammonia + Hydrogen peroxideL-Isoleucine:oxygen oxidoreductase (deaminating)
R02196 L-Isoleucine + NAD+ + H2O <=> (S)-3-Methyl-2-oxopentanoic acid + Ammonia + NADH + H+L-Isoleucine:NAD+ oxidoreductase(deaminating)
R02199 L-Isoleucine + 2-Oxoglutarate <=> (S)-3-Methyl-2-oxopentanoic acid + L-GlutamateL-Isoleucine:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing Isoleucine

Pathway IDHuman Pathway# of reactions
hsa00280 Valine, leucine and isoleucine degradation 2
hsa00290 Valine, leucine and isoleucine biosynthesis 1
hsa01210 2-Oxocarboxylic acid metabolism 1
hsa01230 Biosynthesis of amino acids 1
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