RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132226
RefMet name	Kynurenine
Systematic name	(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Synonyms	PubChem Synonyms
Exact mass	208.084793 (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	C10H12N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37365 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
InChIKey	YGPSJZOEDVAXAB-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)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 Kynurenine 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 Kynurenine
External Links
Pubchem CID	161166
ChEBI ID	16946
KEGG ID	C00328
HMDB ID	HMDB0000684
Chemspider ID	141580
MetaCyc ID	CPD-14736
Spectral data for Kynurenine 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 Kynurenine

Rxn ID	KEGG Reaction	Enzyme
R00987	L-Kynurenine + H2O <=> Anthranilate + L-Alanine	L-Kynurenine hydrolase
R01956	L-Kynurenine + 2-Oxoglutarate <=> 4-(2-Aminophenyl)-2,4-dioxobutanoate + L-Glutamate	L-Kynurenine:2-oxoglutarate aminotransferase
R01959	L-Formylkynurenine + H2O <=> Formate + L-Kynurenine	N-Formyl-L-kynurenine amidohydrolase
R01960	L-Kynurenine + Oxygen + NADPH + H+ <=> 3-Hydroxy-L-kynurenine + NADP+ + H2O	L-Kynurenine,NADPH:oxygen oxidoreductase (3-hydroxylating)

Table of KEGG human pathways containing Kynurenine

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	4
hsa00630	Glyoxylate and dicarboxylate metabolism	1