RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013538
RefMet name	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
Systematic name	4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
Synonyms	PubChem Synonyms
Exact mass	223.048074 (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	C10H9NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38460 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
InChIKey	YCJNYHCCOXVYAF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(C(=O)CC(=O)C(=O)O)c(c(c1)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Butyrophenones
Sub Class	Butyrophenones
Distribution of 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 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 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
External Links
Pubchem CID	440741
ChEBI ID	27593
KEGG ID	C05645
HMDB ID	HMDB0004083
Chemspider ID	389612
MetaCyc ID	CPD-11552
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 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

Rxn ID	KEGG Reaction	Enzyme
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 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1