RefMet Compound Details

MW structure	37120 (View MW Metabolite Database details)
RefMet name	DOPA
Systematic name	(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES	c1cc(c(cc1C[C@@H](C(=O)O)N)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	197.068809 (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	C9H11NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey	WTDRDQBEARUVNC-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	6047
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving DOPA

Rxn ID	KEGG Reaction	Enzyme
R01815	Tetrahydrobiopterin + L-Tyrosine + Oxygen <=> 3,4-Dihydroxy-L-phenylalanine + Dihydrobiopterin + H2O	L-Tyrosine,tetrahydrobiopterin:oxygen oxidoreductase (3-hydroxylating)
R00031	Oxygen + 2 L-Tyrosine <=> 2 3,4-Dihydroxy-L-phenylalanine	1,2-benzenediol:oxygen oxidoreductase
R00731	L-Tyrosine + Oxygen <=> 3,4-Dihydroxy-L-phenylalanine + H2O	L-Tyrosine:oxygen oxidoreductase
R12611	L-Tyrosine + Hydrogen peroxide <=> 3,4-Dihydroxy-L-phenylalanine + H2O	L-tyrosine:hydrogen-peroxide oxidoreductase (L-dopa-forming)
R02078	3,4-Dihydroxy-L-phenylalanine + L-Tyrosine + Oxygen <=> Dopaquinone + 3,4-Dihydroxy-L-phenylalanine + H2O	L-Tyrosine,L-dopa:oxygen oxidoreductase
R02080	3,4-Dihydroxy-L-phenylalanine <=> Dopamine + CO2	3,4-Dihydroxy-L-phenylalanine carboxy-lyase

Table of KEGG human pathways containing DOPA

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	4
hsa01100	Metabolic pathways	2