Record Information
Version1.0
Creation date2010-04-08 22:15:30 UTC
Update date2019-11-26 03:19:58 UTC
Primary IDFDB021158
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDemethoxyshogaol
DescriptionDemethoxyshogaol belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Demethoxyshogaol has been detected, but not quantified in, herbs and spices. This could make demethoxyshogaol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Demethoxyshogaol.
CAS Number153311-54-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP4.94ALOGPS
logP5ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity76.22 m³·mol⁻¹ChemAxon
Polarizability29.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H22O2
IUPAC name(4E)-1-(4-hydroxyphenyl)dec-4-en-3-one
InChI IdentifierInChI=1S/C16H22O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h6-7,9-10,12-13,18H,2-5,8,11H2,1H3/b7-6+
InChI KeySPJVWQSNXPEUKK-VOTSOKGWSA-N
Isomeric SMILESCCCCC\C=C\C(=O)CCC1=CC=C(O)C=C1
Average Molecular Weight246.3447
Monoisotopic Molecular Weight246.161979948
Classification
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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-MSDemethoxyshogaol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6s-9710000000-ec6c4c65893496cd9ffaSpectrum
Predicted GC-MSDemethoxyshogaol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9552000000-5f262edf9a0ca1cbc338Spectrum
Predicted GC-MSDemethoxyshogaol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-b309a3f4327c1b73524d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05c2-7930000000-52cba76502809523c98e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-9cbc10402b52f77b941b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-24fea95a7ec3b44717062017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3890000000-56f38807dc2a5dd008c52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-7900000000-3085833cdea5fc1c16b52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-e1f0246bb7645f30ce182021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0980000000-b10eca94264261848d452021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9700000000-3ee833a8c89ef7ff9f742021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1490000000-555d51366f47707ff5e12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-6910000000-925d43f006393df3dca42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-9700000000-3123af95d09df464edf62021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777545
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41250
CRC / DFC (Dictionary of Food Compounds) IDHBF68-C:NMP87-S
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 IDSNot Available
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