RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136078
RefMet name	Dopaquinone
Systematic name	(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37673 (Download molfile/View MW Metabolite Database details)
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
SMILES	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N 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 Dopaquinone 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 Dopaquinone
External Links
Pubchem CID	439316
ChEBI ID	16852
KEGG ID	C00822
HMDB ID	HMDB0001229
Chemspider ID	388447
MetaCyc ID	DOPAQUINONE
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 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