RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0134975
RefMet name	Isoleucine
Systematic name	2S-Amino-3S-methylpentanoic acid
Synonyms	PubChem Synonyms
Exact mass	131.094629 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H13NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1871 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey	AGPKZVBTJJNPAG-WHFBIAKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Isoleucine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Isoleucine
External Links
Pubchem CID	6306
LIPID MAPS	LMFA01100047
ChEBI ID	17191
KEGG ID	C00407
HMDB ID	HMDB0000172
Chemspider ID	6067
MetaCyc ID	ILE
EPA CompTox	DTXCID0026882
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 level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Isoleucine

Rxn ID	KEGG Reaction	Enzyme
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 peroxide	L-Isoleucine:oxygen oxidoreductase (deaminating)
R02199	L-Isoleucine + 2-Oxoglutarate <=> (S)-3-Methyl-2-oxopentanoic acid + L-Glutamate	L-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 ID	Human 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