RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108780
RefMet name	4,6-Dihydroxyquinoline
Systematic name	quinoline-4,6-diol
Synonyms	PubChem Synonyms
Exact mass	161.047679 (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	C9H7NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38457 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)
InChIKey	XFALURCRIGINGT-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc2c(cc1O)c(ccn2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinazoline alkaloids
Distribution of 4,6-Dihydroxyquinoline 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 4,6-Dihydroxyquinoline
External Links
Pubchem CID	440738
ChEBI ID	28799
KEGG ID	C05639
HMDB ID	HMDB0004077
Chemspider ID	389609
EPA CompTox	DTXCID30811843
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 4,6-Dihydroxyquinoline

Rxn ID	KEGG Reaction	Enzyme
R04908	5-Hydroxykynurenamine + H2O + Oxygen <=> 4,6-Dihydroxyquinoline + Ammonia + Hydrogen peroxide + H2O	5-Hydroxykynurenamine:oxygen oxidoreductase(deaminating)(flavin-containing)

Table of KEGG human pathways containing 4,6-Dihydroxyquinoline

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1