RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0134975
RefMet nameIsoleucine
Systematic name2S-Amino-3S-methylpentanoic acid
SynonymsPubChem Synonyms
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
Molecular descriptors
Molfile1871 (Download molfile/View MW Metabolite Database details)
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
SMILESCC[C@H](C)[C@@H](C(=O)O)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of Isoleucine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Isoleucine
External Links
Pubchem CID6306
LIPID MAPSLMFA01100047
ChEBI ID17191
KEGG IDC00407
HMDB IDHMDB0000172
Chemspider ID6067
MetaCyc IDILE
EPA CompToxDTXCID0026882
Spectral data for Isoleucine standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Isoleucine

Rxn IDKEGG ReactionEnzyme
R02196 L-Isoleucine + NAD+ + H2O <=> (S)-3-Methyl-2-oxopentanoic acid + Ammonia + NADH + H+L-Isoleucine:NAD+ oxidoreductase(deaminating)
R02197 L-Isoleucine + H2O + Oxygen <=> (S)-3-Methyl-2-oxopentanoic acid + Ammonia + Hydrogen peroxideL-Isoleucine:oxygen oxidoreductase (deaminating)
R02199 L-Isoleucine + 2-Oxoglutarate <=> (S)-3-Methyl-2-oxopentanoic acid + L-GlutamateL-Isoleucine:2-oxoglutarate aminotransferase
R03656 ATP + L-Isoleucine + tRNA(Ile) <=> AMP + Diphosphate + L-Isoleucyl-tRNA(Ile)L-Isoleucine:tRNA(Ile) ligase (AMP-forming)

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
hsa00970 Aminoacyl-tRNA biosynthesis 1
hsa01100 Metabolic pathways 1
hsa01210 2-Oxocarboxylic acid metabolism 1
hsa01230 Biosynthesis of amino acids 1
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