RefMet Compound Details

RefMet ID	RM0156010
MW structure	68716 (View MW Metabolite Database details)
RefMet name	3-Hydroxykynurenamine
Systematic name	3-amino-1-(2-amino-3-hydroxy-phenyl)propan-1-one
SMILES	c1cc(C(=O)CCN)c(c(c1)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	180.089878 (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	C9H12N2O2	View other entries in RefMet with this formula
InChI	InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2
InChIKey	ODOPEICAGBYCFH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Carbonyl compounds
Pubchem CID	440736
ChEBI ID	27421
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Hydroxykynurenamine

Rxn ID	KEGG Reaction	Enzyme
R04907	3-Hydroxykynurenamine + Oxygen <=> 4,8-Dihydroxyquinoline + Ammonia + Hydrogen peroxide	3-Hydroxykynurenamine:oxygen oxidoreductase(deaminating)(flavin-containing)

Table of KEGG human pathways containing 3-Hydroxykynurenamine

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1