Showing metabocard for p-Octopamine (BMDB0004825)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:48 UTC
Update Date2020-04-22 15:14:13 UTC
BMDB IDBMDB0004825
Secondary Accession Numbers
  • BMDB04825
Metabolite Identification
Common Namep-Octopamine
Descriptionp-Octopamine belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on p-Octopamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(2R-AMINO-1-hydroxyethyl)phenolChEBI
OctopamineChEBI
p-HydroxyphenylethanolamineChEBI
1-(4-Hydroxyphenyl)-2-aminoethanolKegg
(RS)-OctopamineHMDB
1-(P-Hydroxyphenyl)-2-aminoethanolHMDB
2-amino-1-(4-Hydroxyphenyl)ethanolHMDB
4-HydroxyphenethanolamineHMDB
4-[2-amino-1-Hydroxyethyl]phenolHMDB
AnaletHMDB
DL-OctopamineHMDB
ND 50HMDB
NordenHMDB
NorphenHMDB
NorsympatholHMDB
NorsympatolHMDB, MeSH
NorsynephrineHMDB, MeSH
NortonHMDB
Racemic octopamineHMDB
alpha-(Aminoethyl)-4-hydroxybenzenemethanolMeSH, HMDB
4-OctopamineMeSH, HMDB
Para-octopamineMeSH, HMDB
p-OctopamineMeSH
Chemical FormulaC8H11NO2
Average Molecular Weight153.1784
Monoisotopic Molecular Weight153.078978601
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]phenol
Traditional Namenorden
CAS Registry Number104-14-3
SMILES
NC[C@H](O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
InChI KeyQHGUCRYDKWKLMG-QMMMGPOBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
LogP-0.9SANGSTER (1994)
Predicted Properties
PropertyValueSource
logP-0.94ALOGPS
logP-0.32ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.64ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability16.13 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 IDHMDB0004825
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010584
KNApSAcK IDC00001425
Chemspider ID389242
KEGG Compound IDC04227
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctopamine
METLIN ID7087
PubChem Compound440266
PDB IDOTR
ChEBI ID44715
References
Synthesis ReferenceHinsberg, O. Nucleus-substituted hydroxyl derivatives of b-amino-a-hydroxy-a-arylethanes and b-amino-a-bisarylethanes. (1923), DE 373286 CAN 18:14396 AN 1924:14396
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available