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Showing Compound [12]-Gingerdione (FDB018823)

Record Information
Version1.0
Creation date2010-04-08 22:13:57 UTC
Update date2019-11-26 03:16:45 UTC
Primary IDFDB018823
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[12]-Gingerdione
Description[12]-Gingerdione belongs to the class of organic compounds known as gingerdiones. Gingerdiones are compounds containing a gingerdione moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-dione. [12]-Gingerdione has been detected, but not quantified in, herbs and spices. This could make [12]-gingerdione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [12]-Gingerdione.
CAS Number91815-31-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00087 g/LALOGPS
logP6.25ALOGPS
logP6.85ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)8.66ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity109.89 m³·mol⁻¹ChemAxon
Polarizability45.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H36O4
IUPAC name1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-dione
InChI IdentifierInChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,26H,3-13,15,18H2,1-2H3
InChI KeySRGFWRMSKPVJOD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1
Average Molecular Weight376.5295
Monoisotopic Molecular Weight376.26135964
Classification
Description Belongs to the class of organic compounds known as gingerdiones. Gingerdiones are compounds containing a gingerdione moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-dione.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentGingerdiones
Alternative Parents
Substituents
  • Gingerdione
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1,3-diketone
  • Monocyclic benzene moiety
  • 1,3-dicarbonyl compound
  • 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[12]-Gingerdione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-3921000000-77bfc842d0f07acc8499Spectrum
Predicted GC-MS[12]-Gingerdione, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ai-5391200000-00adf3e90b7713036976Spectrum
Predicted GC-MS[12]-Gingerdione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0409000000-0b21cd2a5cfa866267632016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-1921000000-3676b46969eb3861a31f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-5911000000-6e292421942aa26ec6922016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0219000000-4519671a7cd7451ff52f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0945000000-c4bec6d8e35cd80b42c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-9762000000-06249cd382dfd53af2b42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0319000000-e083026a491b8d79d5f42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002u-0936000000-4a7db029ac0e8bea95a62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4900000000-8a832c83b675df2419bf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-28567326df8343d120022021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0571-6928000000-2265169920f20e54341e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-5901000000-37c559579cd53249a0ba2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777341
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86251913
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39278
CRC / DFC (Dictionary of Food Compounds) IDBFB98-F:LMT85-O
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