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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:12:10 UTC
Update Date2022-03-07 02:56:40 UTC
HMDB IDHMDB0040640
Secondary Accession Numbers
  • HMDB40640
Metabolite Identification
Common 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.
Structure
Data?1563863571
Synonyms
ValueSource
1-(4-Hydroxy-3-methoxyphenyl)-3-dodecanoneHMDB
8-ParadolHMDB
Chemical FormulaC19H30O3
Average Molecular Weight306.4397
Monoisotopic Molecular Weight306.219494826
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Traditional Name1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
CAS Registry Number27113-23-1
SMILES
CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point42 - 43 °CNot Available
Boiling Point433.00 to 434.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.38 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.244 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.13831661259
DarkChem[M-H]-180.16631661259
DeepCCS[M+H]+184.26130932474
DeepCCS[M-H]-181.90330932474
DeepCCS[M-2H]-214.7930932474
DeepCCS[M+Na]+190.35730932474
AllCCS[M+H]+181.432859911
AllCCS[M+H-H2O]+178.332859911
AllCCS[M+NH4]+184.332859911
AllCCS[M+Na]+185.132859911
AllCCS[M-H]-183.032859911
AllCCS[M+Na-2H]-184.232859911
AllCCS[M+HCOO]-185.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[8]-ParadolCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C13865.5Standard polar33892256
[8]-ParadolCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C12387.5Standard non polar33892256
[8]-ParadolCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C12449.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[8]-Paradol,1TMS,isomer #1CCCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C12499.5Semi standard non polar33892256
[8]-Paradol,1TMS,isomer #2CCCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C2594.3Semi standard non polar33892256
[8]-Paradol,1TMS,isomer #3CCCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C2558.0Semi standard non polar33892256
[8]-Paradol,2TMS,isomer #1CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C2634.2Semi standard non polar33892256
[8]-Paradol,2TMS,isomer #1CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C2537.4Standard non polar33892256
[8]-Paradol,2TMS,isomer #2CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C2581.5Semi standard non polar33892256
[8]-Paradol,2TMS,isomer #2CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C2511.7Standard non polar33892256
[8]-Paradol,1TBDMS,isomer #1CCCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C12753.2Semi standard non polar33892256
[8]-Paradol,1TBDMS,isomer #2CCCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C2836.8Semi standard non polar33892256
[8]-Paradol,1TBDMS,isomer #3CCCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C2805.5Semi standard non polar33892256
[8]-Paradol,2TBDMS,isomer #1CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C3120.8Semi standard non polar33892256
[8]-Paradol,2TBDMS,isomer #1CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C2933.8Standard non polar33892256
[8]-Paradol,2TBDMS,isomer #2CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C3046.9Semi standard non polar33892256
[8]-Paradol,2TBDMS,isomer #2CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C2889.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [8]-Paradol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-5962582b44b86b9e3cd42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [8]-Paradol GC-MS (1 TMS) - 70eV, Positivesplash10-0w29-6295000000-d92cdf157316c2285a5f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [8]-Paradol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [8]-Paradol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 10V, Positive-QTOFsplash10-0a4i-0229000000-0c4b18d8c97b3aea2cf82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 20V, Positive-QTOFsplash10-0570-2921000000-302d1c481808f9c2c4862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 40V, Positive-QTOFsplash10-052f-9710000000-8226556cd6f99e5e63262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 10V, Negative-QTOFsplash10-0a4i-0009000000-6654d117d8007a52fe742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 20V, Negative-QTOFsplash10-0a4i-0935000000-49fa5a9e1f5c6d2479712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 40V, Negative-QTOFsplash10-014i-3910000000-78c6083931edb777fa342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 10V, Negative-QTOFsplash10-0a4i-0109000000-2e07afee1bc2ac91cdef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 20V, Negative-QTOFsplash10-066r-2902000000-c5b1906129ce1a75ca392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 40V, Negative-QTOFsplash10-06y9-4910000000-1fef5c35755efcde9fe02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 10V, Positive-QTOFsplash10-052r-0958000000-563d29231ac1a6f75b7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 20V, Positive-QTOFsplash10-000i-0931000000-0fb3eb50d6bdf88616fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [8]-Paradol 40V, Positive-QTOFsplash10-0fe0-4900000000-0157e4c9c478a3810e052021-09-22Wishart LabView Spectrum
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 IDFDB020433
KNApSAcK IDC00035450
Chemspider ID185387
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound213821
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1384811
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.. .