Record Information
Version1.0
Creation date2011-09-21 01:46:24 UTC
Update date2015-07-21 06:59:33 UTC
Primary IDFDB028863
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDopamine quinone
DescriptionDopamine quinone, also known as DoQ, belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively. Dopamine quinone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dopamine quinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dopamine quinone.
CAS Number50673-96-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.8 g/LALOGPS
logP-0.29ALOGPS
logP0.47ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability15.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H9NO2
IUPAC name4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
InChI IdentifierInChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
InChI KeyPQPXZWUZIOASKS-UHFFFAOYSA-N
Isomeric SMILESNCCC1=CC(=O)C(=O)C=C1
Average Molecular Weight151.1626
Monoisotopic Molecular Weight151.063328537
Classification
Description Belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentO-benzoquinones
Alternative Parents
Substituents
  • O-benzoquinone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDopamine quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9500000000-ef1bf7d630ebccb27612Spectrum
Predicted GC-MSDopamine quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-a79fe17dcebf8308ec752016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-5900000000-9ae3251a4e04828a914d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-2007ca180d8e71fefdaa2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d3204bd01097e42a8e802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-59396481eef4024dbc1a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-6900000000-e422635d58753efcc89e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c294e68376c4342ea7852021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0900000000-fc8d545a45210a4b6d0f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3900000000-371582e5c2291956c5c32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-349fa2c875285e427b0f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-b14c99e939a3320e005c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9400000000-c9df5da7a11ac517aa9c2021-09-25View Spectrum
NMRNot Available
ChemSpider ID142759
ChEMBL IDNot Available
KEGG Compound IDC17755
Pubchem Compound ID162602
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12219
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference