[6]-Gingerdiol 4'-glucoside (CHEM029953)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:32:33 UTC
Update Date2016-11-09 01:18:59 UTC
Accession NumberCHEM029953
Identification
Common Name[6]-Gingerdiol 4'-glucoside
ClassSmall Molecule
Description[6]-Gingerdiol 4'-O-beta-D-glucopyranoside is found in herbs and spices. [6]-Gingerdiol 4'-O-beta-D-glucopyranoside is a constituent of ginger (Zingiber officinale) rhizomes
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[6]-Gingerdiol 4'-O-b-D-glucopyranosideGenerator
[6]-Gingerdiol 4'-O-β-D-glucopyranosideGenerator
Chemical FormulaC23H38O9
Average Molecular Mass458.542 g/mol
Monoisotopic Mass458.252 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI IdentifierInChI=1S/C23H38O9/c1-3-4-5-6-15(25)12-16(26)9-7-14-8-10-17(18(11-14)30-2)31-23-22(29)21(28)20(27)19(13-24)32-23/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3
InChI KeyNIZBVVCYJIIIMW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Fatty alcohol
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP1.18ALOGPS
logP0.91ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area149.07 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity116.39 m³·mol⁻¹ChemAxon
Polarizability49.99 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9537700000-e4777e2d683eed9daa08Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0kmr-3631209000-9a939c9f99528b8aa871Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0097-0180900000-a5d3f51cd6fbc0a6d8f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1390100000-96134bd7e29415178f9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-6590000000-a322975b019fc77c201fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-2342900000-4494940f0c426facaebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-2391200000-1eb24b2a0745267e4be2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-3390000000-d36c08855cbc6e2729e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0101900000-d9bd1afa46a585217f55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9346500000-5587983c24b940bfcadaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-9471200000-24947b7291a7a302d512Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0030900000-00559b8479a1c0b3193bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00c3-4749700000-245c4af6406bb21b5d95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-7921000000-bc524121af785e5d35dbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036122
FooDB IDFDB014970
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID172689
PubChem Compound ID85182103
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.