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Showing Compound [6]-Gingerdiol 5-glucoside (FDB014971)

Record Information
Version1.0
Creation date2010-04-08 22:11:34 UTC
Update date2019-11-26 03:11:03 UTC
Primary IDFDB014971
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[6]-Gingerdiol 5-glucoside
Description[6]-Gingerdiol 5-O-beta-D-glucopyranoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on [6]-Gingerdiol 5-O-beta-D-glucopyranoside.
CAS Number617-45-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
[6]-Gingerdiol 5-O-b-D-glucopyranosideGenerator
[6]-Gingerdiol 5-O-β-D-glucopyranosideGenerator
[6]-Gingerdiol 5-glucosidemanual
[6]-Gingerdiol 5-O-beta-D-glucopyranosidemanual
Predicted Properties
PropertyValueSource
Water Solubility1.04 g/LALOGPS
logP1.49ALOGPS
logP1.41ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area149.07 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity116.66 m³·mol⁻¹ChemAxon
Polarizability49.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H38O9
IUPAC name2-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3
InChI KeyIJSYHUFAWPXPKA-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight458.5424
Monoisotopic Molecular Weight458.251582814
Classification
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Hexose monosaccharide
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Methoxyphenol
  • Fatty alcohol
  • Methoxybenzene
  • Phenol ether
  • Phenoxy compound
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.25%; H 8.35%; O 31.40%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]24D -13.3 (c, 0.72 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS[6]-Gingerdiol 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01pc-7937700000-2ce51d9c69072996a313Spectrum
Predicted GC-MS[6]-Gingerdiol 5-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pi0-5342139000-0cea9b121d3d544a273bSpectrum
Predicted GC-MS[6]-Gingerdiol 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056v-0190600000-973b55bb247d3b2511e32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-1490100000-e12fb0a5b3d9bb53f0082016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kds-5970000000-d026bea51b329dd167b32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-1271900000-c86e464ce6fd5bfadd5d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1390100000-946892356b3b539e8ad12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-4390000000-cfaea6922ad4fea841822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0290200000-acd2d033c4bec900da742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03du-0952100000-9aa5e6efe3b438db40a72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dr-5913000000-f84fd974a7a10e9613cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0310900000-9b70b33bcbf5614fd22a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-6792600000-bb76d4264a081ae9d9bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-5690000000-83b11f3366764a3e06b72021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85163169
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36123
CRC / DFC (Dictionary of Food Compounds) IDLMC81-D:JXO50-E
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
FoodReference
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