Showing metabocard for N-Acetyldopamine (BMDB0096146)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:57 UTC
Update Date2020-04-22 18:56:21 UTC
BMDB IDBMDB0096146
Secondary Accession Numbers
  • BMDB96146
Metabolite Identification
Common NameN-Acetyldopamine
DescriptionN-Acetyldopamine, also known as NADA or NSC 314644, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review a significant number of articles have been published on N-Acetyldopamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Acetyl-dopamineChEBI
NADAChEBI
NSC 314644ChEBI
N-(2-(3,4-Dihydroxyphenyl)ethyl)acetamide (acd/name 4.0)HMDB
N-(3,4-Dihydroxyphenethyl)-acetamideHMDB
{N-[2-(3,} 4-dihydroxyphenyl)ethyl]-acetamideHMDB
N-Acetyldopamine hydrobromideHMDB
Chemical FormulaC10H13NO3
Average Molecular Weight195.2151
Monoisotopic Molecular Weight195.089543287
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid
Traditional NameN-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)=NCCC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)
InChI KeyOFSAJYZMIPNPHE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.12ALOGPS
logP0.98ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)6.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.05 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.21 m³·mol⁻¹ChemAxon
Polarizability20.52 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 IDHMDB0041943
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111680
KNApSAcK IDC00033243
Chemspider ID90825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100526
PDB IDNot Available
ChEBI ID125678
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available