RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009128
RefMet name	N-Formylkynurenine
Alternative name	N-Formyl-L-kynurenine
Systematic name	(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid
Synonyms	PubChem Synonyms
Exact mass	236.079708 (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	C11H12N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51990 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKey	BYHJHXPTQMMKCA-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O 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 N-Formylkynurenine 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 N-Formylkynurenine
External Links
Pubchem CID	439788
ChEBI ID	30249
KEGG ID	C02700
HMDB ID	HMDB0060485
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 N-Formylkynurenine

Rxn ID	KEGG Reaction	Enzyme
R00678	L-Tryptophan + Oxygen <=> L-Formylkynurenine	L-tryptophan:oxygen 2,3-oxidoreductase (decyclizing)
R01959	L-Formylkynurenine + H2O <=> Formate + L-Kynurenine	N-Formyl-L-kynurenine amidohydrolase
R03936	L-Formylkynurenine + H2O <=> Formylanthranilate + L-Alanine	Formylkynurenine hydrolase

Table of KEGG human pathways containing N-Formylkynurenine

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	3
hsa00630	Glyoxylate and dicarboxylate metabolism	1