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Showing Compound 1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane (FDB007712)

Record Information
Version1.0
Creation date2010-04-08 22:07:44 UTC
Update date2019-11-26 03:01:46 UTC
Primary IDFDB007712
Secondary Accession Numbers
  • FDB001896
  • FDB018647
Chemical Information
FooDB Name1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane
Description[4]-gingerdiol 3,5-diacetate is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. [4]-gingerdiol 3,5-diacetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [4]-gingerdiol 3,5-diacetate can be found in herbs and spices, which makes [4]-gingerdiol 3,5-diacetate a potential biomarker for the consumption of this food product.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
logP3.17ChemAxon
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity93.35 m³·mol⁻¹ChemAxon
Polarizability38.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H28O6
IUPAC name5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate
InChI IdentifierInChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3
InChI KeyAUBPDZJRJKZQEX-UHFFFAOYSA-N
Isomeric SMILESCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O
Average Molecular Weight352.422
Monoisotopic Molecular Weight352.188588628
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • 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-MSDiacetoxy-[4]-gingerdiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9641000000-896e3301fb5e092cf66dSpectrum
Predicted GC-MSDiacetoxy-[4]-gingerdiol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9056000000-4c70036383672aadad2fSpectrum
Predicted GC-MSDiacetoxy-[4]-gingerdiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w2c-0159000000-fab9f66bd6f896b5a8382015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hfx-4795000000-642d108210fdafd0f94b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ku-8962000000-f6fd319c2ac84097a7ed2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-1029000000-3b9117df2b6ea12f4fe02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-5179000000-ae931258fb71f9ad3fed2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-6191000000-08e9c6569ca8a30294532015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-0191000000-9d8e1316ac7ae6a7b4bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1290000000-a118351225c1edd9165d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-8940000000-f0e9b09c1a9b2aa8d4f32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9030000000-edc93d97d98180413b1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9110000000-76a95e5081a1cb0010f12021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5318274
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID1-(4-HYDROXY-3-METHOXYPHENYL)-3,5-DIACETOXYOCTANE
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
Processing...
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).