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Showing Compound Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] (FDB010705)

Record Information
Version1.0
Creation date2010-04-08 22:09:15 UTC
Update date2019-11-26 03:04:00 UTC
Primary IDFDB010705
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhloroacetophenone 6'-[xylosyl-(1->6)-glucoside]
DescriptionPhloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 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. Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] has been detected, but not quantified in, fats and oils. This could make phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside].
CAS Number87432-28-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility8.54 g/LALOGPS
logP-1.3ALOGPS
logP-2.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area193.83 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity109.96 m³·mol⁻¹ChemAxon
Polarizability47.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H30O13
IUPAC name1-{2,4-dimethoxy-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethan-1-one
InChI IdentifierInChI=1S/C21H30O13/c1-8(22)14-11(30-3)4-9(29-2)5-12(14)33-21-19(28)17(26)16(25)13(34-21)7-32-20-18(27)15(24)10(23)6-31-20/h4-5,10,13,15-21,23-28H,6-7H2,1-3H3
InChI KeyBAYBVSSLAYYEKP-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1
Average Molecular Weight490.4551
Monoisotopic Molecular Weight490.168641046
Classification
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
  • Alkyl-phenylketone
  • Disaccharide
  • O-glycosyl compound
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Acetophenone
  • Phenylketone
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Phenol ether
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • Alkyl aryl ether
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Secondary alcohol
  • Polyol
  • Ether
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhloroacetophenone 6'-[xylosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-024i-2332900000-673a5b2836838c28f613Spectrum
Predicted GC-MSPhloroacetophenone 6'-[xylosyl-(1->6)-glucoside], 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-3234119000-dae758d72233400643faSpectrum
Predicted GC-MSPhloroacetophenone 6'-[xylosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-0901800000-5188291cfe5a2d01e5e32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0901000000-47ea2af214410e2e9f952016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1900000000-9db4f3f61066300e671b2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-1921800000-8a70a423f560afa6b2ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900200000-ea87d0eb880e160969542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3900000000-eb2df55b6cb8157e0d312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0102900000-88b4153faf40916487d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056v-2309100000-fa3ada539e661240e9142021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-3901000000-14132834506b492193bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0902200000-153397c3b5655cb111562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003s-0900000000-737056300ea1acc820e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1910000000-8b65acf4a80fa620a9f32021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32743
CRC / DFC (Dictionary of Food Compounds) IDBJH52-T:FOD75-J
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
No data available in table
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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