Showing metabocard for 5-Hydroxydopamine (BMDB0004817)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:41 UTC
Update Date2020-04-22 15:14:10 UTC
BMDB IDBMDB0004817
Secondary Accession Numbers
  • BMDB04817
Metabolite Identification
Common Name5-Hydroxydopamine
Description5-Hydroxydopamine belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution. Based on a literature review a significant number of articles have been published on 5-Hydroxydopamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-Hydroxydopamine hydrobromideMeSH
5-Hydroxydopamine hydrochlorideMeSH
3,4,5-TrihydroxyphenethylamineHMDB
3,4,5-TrihydroxyphenylethylamineHMDB
5-(2-Aminoethyl)-pyrogallolHMDB
5-(2-Aminoethyl)1,2,3-benzenetriolHMDB
5-(2-Aminoethyl)benzene-1,2,3-triolHMDB
5-HydroxydopamineMeSH
Chemical FormulaC8H11NO3
Average Molecular Weight169.1778
Monoisotopic Molecular Weight169.073893223
IUPAC Name5-(2-aminoethyl)benzene-1,2,3-triol
Traditional Name5-hydroxydopamine
CAS Registry Number1927-04-4
SMILES
NCCC1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2
InChI KeyLCAINUZZHIZKKS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatecholamines and derivatives
Alternative Parents
Substituents
  • Catecholamine
  • Benzenetriol
  • Phenethylamine
  • Pyrogallol derivative
  • 2-arylethylamine
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Monocyclic benzene moiety
  • Polyol
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.83ALOGPS
logP-0.42ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.23 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004817
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023427
KNApSAcK IDC00042101
Chemspider ID102750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxydopamine
METLIN ID7081
PubChem Compound114772
PDB IDNot Available
ChEBI ID144646
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available