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Record Information
Version3.6
Creation Date2013-07-09 16:11:12 UTC
Update Date2016-02-11 08:16:35 UTC
HMDB IDHMDB60988
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-hydroxypropafenone
Description5-hydroxypropafenone is a metabolite of propafenone. Propafenone is a class of anti-arrhythmic medication, which treats illnesses associated with rapid heart beats such as atrial and ventricular arrhythmias. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H27NO4
Average Molecular Weight357.4434
Monoisotopic Molecular Weight357.194008357
IUPAC Name1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one
Traditional Name1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one
CAS Registry NumberNot Available
SMILES
CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3
InChI KeyInChIKey=LUTWDNUXHDYZRA-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
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
Water Solubility0.015 mg/mLALOGPS
logP2.69ALOGPS
logP2.43ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.19ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.19 m3·mol-1ChemAxon
Polarizability40.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00309
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60988
Metagene LinkHMDB60988
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available