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Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] (FDB017807)

Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2019-11-26 03:15:16 UTC
Primary IDFDB017807
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]
DescriptionVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] has been detected, but not quantified in, malus (crab apple) and pomes. This could make vomifoliol 9-[glucosyl-(1->4)-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 Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside].
CAS Number141947-49-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.75 g/LALOGPS
logP-1.6ALOGPS
logP-3.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity156.2 m³·mol⁻¹ChemAxon
Polarizability68.55 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC30H48O17
IUPAC name4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
InChI IdentifierInChI=1S/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+
InChI KeyUGIAZMRSYPJDAZ-AATRIKPKSA-N
Isomeric SMILESCC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
Average Molecular Weight680.6919
Monoisotopic Molecular Weight680.28915011
Classification
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexenone
  • Fatty acyl
  • Oxane
  • Tertiary alcohol
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.94%; H 7.11%; O 39.96%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fr-3343319000-6b5d33f018d0b99ebaafSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_1_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside], TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0o90-0291066000-f652d533f508adb521402016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-1292020000-8c31c6effb12616e6eb82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-4590011000-cd0b5f63a3cb8f9223342016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0200-2692215000-b51a415364dff25345b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024i-1891111000-636e4d19eb0ef48c670d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5790000000-f9107e79b04537d6b8a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bti-0773029000-3f9171caebe6cf28a1342021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1792012000-c0fdb465d51bd88ee8ee2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067l-7952040000-d366c788ddbca2a56aef2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0221019000-6fc5c5949530fac025e12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-11r9-4912111000-bd0a998ac0133b7deb402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9772120000-69a8faabaf5731997c032021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6450142
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38449
CRC / DFC (Dictionary of Food Compounds) IDJFD65-N:LBC74-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