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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:05:00 UTC
Update Date2019-07-23 06:15:39 UTC
HMDB IDHMDB0034279
Secondary Accession Numbers
  • HMDB34279
Metabolite Identification
Common NameEgonol
DescriptionEgonol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Egonol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Egonol has been detected, but not quantified in, mushrooms. This could make egonol a potential biomarker for the consumption of these foods.
Structure
Data?1563862539
Synonyms
ValueSource
2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanolChEBI
2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, 9ciHMDB
5-(2-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuranHMDB
Isolated from leaves OF styrax ferrugineusHMDB
Chemical FormulaC19H18O5
Average Molecular Weight326.3432
Monoisotopic Molecular Weight326.115423686
IUPAC Name3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
Traditional Name3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
CAS Registry Number530-22-3
SMILES
COC1=CC(CCCO)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
InChI KeyVOLZBKQSLGCZGC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Neolignan skeleton
  • Benzodioxole
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point117.5 - 118 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.61ALOGPS
logP3.13ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)15.96ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.31 m³·mol⁻¹ChemAxon
Polarizability36.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0532-1193000000-8cb62f2784707fc5a204Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9126000000-f4d5688654936ed3db45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0019000000-f8bcfd6e2493aaad3c3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1039000000-b1252585836534e157eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vj-3390000000-a0984f2545aeed28c448Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0029000000-511a3c5ada39a7527386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0069000000-7167a3be1810e44caad9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kkc-3291000000-0f699506569c6b11cf1cSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012616
KNApSAcK IDC00032931
Chemspider ID425433
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound485186
PDB IDNot Available
ChEBI ID69558
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .