RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132211
RefMet name	Hydroxykynurenine
Systematic name	(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
Synonyms	PubChem Synonyms
Exact mass	224.079708 (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	C10H12N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41433 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1
InChIKey	VCKPUUFAIGNJHC-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(C(=O)C[C@@H](C(=O)O)N)c(c(c1)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 Hydroxykynurenine 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 Hydroxykynurenine
External Links
Pubchem CID	11811
ChEBI ID	17380
KEGG ID	C03227
HMDB ID	HMDB0011631
Chemspider ID	11318
MetaCyc ID	3-HYDROXY-L-KYNURENINE
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 Hydroxykynurenine

Rxn ID	KEGG Reaction	Enzyme
R01960	L-Kynurenine + Oxygen + NADPH + H+ <=> 3-Hydroxy-L-kynurenine + NADP+ + H2O	L-Kynurenine,NADPH:oxygen oxidoreductase (3-hydroxylating)
R02668	3-Hydroxy-L-kynurenine + H2O <=> 3-Hydroxyanthranilate + L-Alanine	3-Hydroxy-L-kynurenine hydrolase
R04171	3-Hydroxy-L-kynurenine + 2-Oxoglutarate <=> 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate + L-Glutamate	3-Hydroxy-L-kynurenine:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing Hydroxykynurenine

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	3