Showing metabocard for O-Desmethylangolensin (BMDB0004629)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:09:54 UTC
Update Date2020-04-22 15:13:56 UTC
BMDB IDBMDB0004629
Secondary Accession Numbers
  • BMDB04629
Metabolite Identification
Common NameO-Desmethylangolensin
DescriptionO-Desmethylangolensin belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. Based on a literature review very few articles have been published on O-Desmethylangolensin.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2',4'-Dihydroxy-2-(P-hydroxyphenyl)-propiophenoneHMDB
2,4-Dihydroxyphenyl P-hydroxyphenethyl ketoneHMDB
O-DemethylangolensinHMDB
O-DemethylangolesinHMDB
O-DesmethylangolensinMeSH
Chemical FormulaC15H14O4
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
IUPAC Name1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
Traditional NameO-desmethylangolensin
CAS Registry Number21255-69-6
SMILES
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3
InChI KeyJDJPNKPFDDUBFV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassAlpha-methyldeoxybenzoin flavonoids
Sub ClassNot Available
Direct ParentAlpha-methyldeoxybenzoin flavonoids
Alternative Parents
Substituents
  • Alpha-methyldeoxybenzoin flavonoid
  • Stilbene
  • Alkyl-phenylketone
  • Phenylketone
  • Phenylpropane
  • Benzoyl
  • Aryl alkyl ketone
  • Aryl ketone
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.98ALOGPS
logP3.65ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.83ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.7 m³·mol⁻¹ChemAxon
Polarizability26.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-39495ea1c0376894fddfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-4430900000-0e7b58ddbbc19e665858View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0390000000-95a81edd733d13d61677View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-1930000000-6a844b2d3f64f75db87bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-4900000000-3c4808d490aaff85f058View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-1b486ce055fb4c745e83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0490000000-f6b7ddbf92a2c481414bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-6910000000-ef3d7901fc4103baf88dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-c2a50a42dfada53572a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2590000000-ff1a68dd0b89bc03287cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-6900000000-8f8d3654f73a1a919a16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0390000000-1ca6275f205a504ebd5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1910000000-a1d96f103a978278101fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-8900000000-a6ac1b1337f1eee505a2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004629
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023387
KNApSAcK IDNot Available
Chemspider ID80750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkO-Desmethylangolensin
METLIN IDNot Available
PubChem Compound89472
PDB IDNot Available
ChEBI ID88902
References
Synthesis ReferenceSalakka, A.; Wahala, K. Synthesis of a-methyldeoxybenzoins. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1999), (18), 2601-2604.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available