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Showing Compound [10]-Paradol (FDB020435)

Record Information
Version1.0
Creation date2010-04-08 22:15:01 UTC
Update date2019-11-26 03:18:55 UTC
Primary IDFDB020435
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[10]-Paradol
Description[10]-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. [10]-Paradol has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make [10]-paradol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [10]-Paradol.
CAS Number36700-48-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0009 g/LALOGPS
logP6.99ALOGPS
logP6.63ChemAxon
logS-5.6ALOGPS
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 Count14ChemAxon
Refractivity100 m³·mol⁻¹ChemAxon
Polarizability41.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H34O3
IUPAC name1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
InChI IdentifierInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3
InChI KeyXNBUKRQGYHYOOP-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1
Average Molecular Weight334.4929
Monoisotopic Molecular Weight334.250794954
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[10]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-3900000000-e3249530d1c7d06fab94Spectrum
Predicted GC-MS[10]-Paradol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fu-9466000000-892d0d7bbebe3a5d6d77Spectrum
Predicted GC-MS[10]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS[10]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0209000000-bec656feaabc7b17a0542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-2913000000-ce8fa7810f718a44dc042017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9810000000-04311b8adde65e3122d62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-16198b84d6a8a4e53f722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0908000000-d60acc3bfabcfddab3272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-2910000000-0775332626d9026f731b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0509000000-28ef28bb080838b7a35c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1924000000-62d430b0b050585f5a862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-5900000000-a548134fc5237e4a86772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0109000000-0108934b3dcdf74bb1712021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2902000000-2c06e7f327cf6845a1bb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-3910000000-a1c0627b2f1d43a4759b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID30777499
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID51352076
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40642
CRC / DFC (Dictionary of Food Compounds) IDHBF68-C:MSL41-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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:MSL41-L
Associated Foods
FoodContent Range AverageReference
No data available in table
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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