Back to Compounds

Showing Compound 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate (FDB020347)

Record Information
Version1.0
Creation date2010-04-08 22:14:58 UTC
Update date2019-11-26 03:18:48 UTC
Primary IDFDB020347
Secondary Accession Numbers
  • FDB007765
Chemical Information
FooDB Name3'-Methoxy-[6]-Gingerdiol 3,5-diacetate
Description3'-Methoxy-[6]-Gingerdiol 3,5-diacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate.
CAS Number143519-18-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP4.81ALOGPS
logP4.21ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity107.03 m³·mol⁻¹ChemAxon
Polarizability44.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H34O6
IUPAC name3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate
InChI IdentifierInChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3
InChI KeyQCJKXQWAFFZFLJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(CC(CCC1=CC(OC)=C(OC)C=C1)OC(C)=O)OC(C)=O
Average Molecular Weight394.5018
Monoisotopic Molecular Weight394.23553882
Classification
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Methylgingediacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f7o-9716000000-f2b7e91ea6d0e548b69eSpectrum
Predicted GC-MS6-Methylgingediacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f72-0019000000-25092b5a9622602b50fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-5329000000-c78af3776b49b2cea33a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9312000000-3814aae6f7037978abbf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-1009000000-ab8e00d52224e9a68fe62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zg3-2019000000-8e04d1a8d508ac7b6d532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-4029000000-3f25e9ec4e9e4a42f6c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9067000000-e4800187b750798016592021-09-24View 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-9000000000-20ae1239d9eefe84deb62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-009i-2189000000-d01e2d5e16bc3a4f37c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00c0-7596000000-e3fdcf7aec1bcc098a9d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8920000000-5bec6f48a2409644b3702021-09-24View Spectrum
NMRNot Available
ChemSpider ID4477910
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5319662
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40569
CRC / DFC (Dictionary of Food Compounds) IDLMC81-D:MPN06-T
EAFUS IDNot Available
Dr. Duke ID6-GINGEDIOL-DIACETATE-METHYL-ETHER
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).