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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:40:25 UTC
Update Date2019-07-23 06:29:05 UTC
HMDB IDHMDB0039275
Secondary Accession Numbers
  • HMDB39275
Metabolite Identification
Common Name[6]-Gingerdione
Description[6]-Gingerdione is found in ginger. [6]-Gingerdione is a constituent of Zingiber officinale (ginger).
Structure
Data?1563863345
Synonyms
ValueSource
1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanedioneHMDB
3,5-Decadione, 1-(4-hydroxy-3-methoxyphenyl)HMDB
4,7-dichloro-benzo(b)Thiophen-3(2H)-oneHMDB
GingerdioneHMDB
6-HydrogingerdioneMeSH
Chemical FormulaC17H24O4
Average Molecular Weight292.3701
Monoisotopic Molecular Weight292.167459256
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione
Traditional Name1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione
CAS Registry Number61871-71-4
SMILES
CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3
InChI KeyKMNVXQHNIWUUSE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as gingerdiones. These 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 Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.76ALOGPS
logP4.18ChemAxon
logS-4.1ALOGPS
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 Count10ChemAxon
Refractivity82.29 m³·mol⁻¹ChemAxon
Polarizability33.08 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9880000000-25d5ad8cf4c5f604e028JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0kfy-9184000000-df02e96149763ab05d3cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1290000000-cbf9178c566eee3a0be7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004s-7930000000-037bdc44ba699a365ac9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9500000000-107b84c9af64d521ae56JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0290000000-b4f72b5df6928bbe4684JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3970000000-2ff11602c0ed1c2910ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0r00-8930000000-fd0684ff6fd3214ee467JSpectraViewer | MoNA
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
FoodDB IDFDB018820
KNApSAcK IDC00002746
Chemspider ID143051
KEGG Compound IDC10459
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162952
PDB IDNot Available
ChEBI IDNot Available
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.. .