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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:23:33 UTC
Update Date2019-07-23 06:33:10 UTC
HMDB IDHMDB0040806
Secondary Accession Numbers
  • HMDB40806
Metabolite Identification
Common Name[7]-Paradol
Description[7]-Paradol is found in alcoholic beverages. [7]-Paradol is a constituent of Amomum melegueta (grains of paradise).
Structure
Data?1563863590
Synonyms
ValueSource
1-(4-Hydroxy-3-methoxyphenyl)-3-undecanoneHMDB
4-Hydroxy-3-methoxyphenethyl octyl ketoneHMDB
Chemical FormulaC18H28O3
Average Molecular Weight292.4131
Monoisotopic Molecular Weight292.203844762
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)undecan-3-one
Traditional Name1-(4-hydroxy-3-methoxyphenyl)undecan-3-one
CAS Registry Number53172-04-6
SMILES
CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3
InChI KeyCNKCFVAEACZBPL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as paradols. These are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentParadols
Alternative Parents
Substituents
  • Paradol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point35.5 - 36.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0061 g/LALOGPS
logP5.39ALOGPS
logP5.29ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity86.19 m³·mol⁻¹ChemAxon
Polarizability35.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5900000000-67fffefecd5d3cc6c3faJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-6193000000-b8a83ae6400e2f9b6cd9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-4c2390d881afb215d3a9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-5940000000-6f797f386a03d7787f11JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9700000000-e9663551a6a937a81947JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-8655cd034df8402dd4d9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0890000000-937372d63c4376fa53c7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-3920000000-57dfd40e13d8019276b0JSpectraViewer | MoNA
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
FoodDB IDFDB020622
KNApSAcK IDC00035032
Chemspider ID14877720
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13733135
PDB IDNot Available
ChEBI 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.. .