Record Information
Version1.0
Creation date2010-04-08 22:15:01 UTC
Update date2019-11-26 03:18:55 UTC
Primary IDFDB020433
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[8]-Paradol
Description[8]-Paradol belongs to the class of organic compounds known as paradols. Paradols 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. [8]-Paradol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, gingers (Zingiber officinale), and herbs and spices. This could make [8]-paradol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [8]-Paradol.
CAS Number27113-23-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0048 g/LALOGPS
logP5.89ALOGPS
logP5.74ChemAxon
logS-4.8ALOGPS
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 Count12ChemAxon
Refractivity90.8 m³·mol⁻¹ChemAxon
Polarizability37.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H30O3
IUPAC name1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
InChI IdentifierInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3
InChI KeyTYQRTQZWHUXDLG-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1
Average Molecular Weight306.4397
Monoisotopic Molecular Weight306.219494826
Classification
Description Belongs to the class of organic compounds known as paradols. Paradols 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS[8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-4900000000-5962582b44b86b9e3cd4Spectrum
Predicted GC-MS[8]-Paradol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w29-6295000000-d92cdf157316c2285a5fSpectrum
Predicted GC-MS[8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS[8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0229000000-0c4b18d8c97b3aea2cf82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-2921000000-302d1c481808f9c2c4862017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9710000000-8226556cd6f99e5e63262017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-6654d117d8007a52fe742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0935000000-49fa5a9e1f5c6d2479712017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3910000000-78c6083931edb777fa342017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0109000000-2e07afee1bc2ac91cdef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-2902000000-c5b1906129ce1a75ca392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06y9-4910000000-1fef5c35755efcde9fe02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0958000000-563d29231ac1a6f75b7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0931000000-0fb3eb50d6bdf88616fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-4900000000-0157e4c9c478a3810e052021-09-22View Spectrum
NMRNot Available
ChemSpider ID185387
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID213821
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40640
CRC / DFC (Dictionary of Food Compounds) IDHBF68-C:MSL39-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035450
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSMSL38-P:MSL39-Q
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.