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Human Metabolome Database Version 3.5

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Showing metabocard for Dopamine quinone (HMDB12219)

Record Information
Version 3.5
Creation Date 2009-04-06 10:21:13 -0600
Update Date 2013-02-08 17:28:32 -0700
HMDB ID HMDB12219
Secondary Accession Numbers None
Metabolite Identification
Common Name Dopamine quinone
Description Dopamine-quinone is synthesized by oxidation of the catechol ring of dopamine. If this occurs within the neuronal cytosol, the quinone may react with cytosolic components, particularly with cysteine residues. (PMID: 12835101 Link_out). Dopamine quinone is produce by the reaction between dopamine and oxygen, with water as the byproduct. The reaction is catalyzed by the tyrosinase precursor.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 4-(2-Aminoethyl)-1,2-benzoquinone
  2. 4-(2-Aminoethyl)-3,5-cyclohexadiene-1,2-dione
  3. 4-(2-Aminoethyl)-O-benzoquinone
  4. Dopamine O-quinone
  5. Dopaminoquinone
  6. DoQ
Chemical Formula C8H9NO2
Average Molecular Weight 151.1626
Monoisotopic Molecular Weight 151.063328537
IUPAC Name 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
Traditional IUPAC Name 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
CAS Registry Number 50673-96-6
SMILES NCCC1=CC(=O)C(=O)C=C1
InChI Identifier InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
InChI Key PQPXZWUZIOASKS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Homomonocyclic Compounds
Class Benzoquinones
Sub Class N/A
Other Descriptors
  • Aliphatic Homomonocyclic Compounds
Substituents
  • Ketone
  • Primary Aliphatic Amine (Alkylamine)
Direct Parent Benzoquinones
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
LogP -0.29 ALOGPS
LogP 0.47 ChemAxon
LogS -1.35 ALOGPS
pKa (strongest basic) 9.76 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 60.16 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 43.65 ChemAxon
Polarizability 15.25 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB028863
KNApSAcK ID Not Available
Chemspider ID 142759 Link_out
KEGG Compound ID C17755 Link_out
BioCyc ID CPD-8851 Link_out
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB12219 Link_out
Metagene Link HMDB12219 Link_out
METLIN ID Not Available
PubChem Compound 162602 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available