RefMet Compound Details

RefMet ID	RM0134975
MW structure	1871 (View MW Metabolite Database details)
RefMet name	Isoleucine
Systematic name	2S-Amino-3S-methylpentanoic acid
SMILES	CC[C@H](C)[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	6306
ChEBI ID	17191
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