RefMet Compound Details

RefMet ID	RM0136078
MW structure	37673 (View MW Metabolite Database details)
RefMet name	Dopaquinone
Systematic name	(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
SMILES	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	195.053159 (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	C9H9NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey	AHMIDUVKSGCHAU-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	439316
ChEBI ID	16852
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Dopaquinone

Rxn ID	KEGG Reaction	Enzyme
R02078	3,4-Dihydroxy-L-phenylalanine + L-Tyrosine + Oxygen <=> Dopaquinone + 3,4-Dihydroxy-L-phenylalanine + H2O	L-Tyrosine,L-dopa:oxygen oxidoreductase

Table of KEGG human pathways containing Dopaquinone

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1