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Record Information
Version3.6
Creation Date2012-09-06 15:00:19 UTC
Update Date2016-02-11 01:27:36 UTC
HMDB IDHMDB13881
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-4'-Hydroxywarfarin
DescriptionS-4'-Hydroxywarfarin is only found in individuals that have used or taken Warfarin. S-4'-Hydroxywarfarin is a metabolite of Warfarin. S-4'-hydroxywarfarin belongs to the family of Chromones. These are compounds containing a benzopyran-4-one moiety.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H16O5
Average Molecular Weight324.3273
Monoisotopic Molecular Weight324.099773622
IUPAC Name2-hydroxy-3-[(1S)-1-(4-hydroxyphenyl)-3-oxobutyl]-4H-chromen-4-one
Traditional Name2-hydroxy-3-[(1S)-1-(4-hydroxyphenyl)-3-oxobutyl]chromen-4-one
CAS Registry NumberNot Available
SMILES
[H][C@](CC(C)=O)(C1=CC=C(O)C=C1)C1=C(O)OC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21,23H,10H2,1H3/t15-/m0/s1
InChI KeyInChIKey=UNTPHJKCRGFOFJ-HNNXBMFYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as homoisoflavones. These are homoisoflavonoids with a structure based on the chromone system. Chromone is a bicyclic compound consisting of a 1-benzopyran, which bears a ketone group at the 4-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassHomoisoflavonoids
Sub ClassHomoisoflavones
Direct ParentHomoisoflavones
Alternative Parents
Substituents
  • Homoisoflavone
  • Coumarin
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Phenol
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
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 Solubility0.023 mg/mLALOGPS
logP2.69ALOGPS
logP3.22ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.77ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.97 m3·mol-1ChemAxon
Polarizability32.97 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00044
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5309874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13881
Metagene LinkHMDB13881
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