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Vomifoliol 9-[xylosyl-(1->6)-glucoside] (FDB014212)

Record Information
Version1.0
Creation date2010-04-08 22:11:08 UTC
Update date2019-11-26 03:09:40 UTC
Primary IDFDB014212
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVomifoliol 9-[xylosyl-(1->6)-glucoside]
DescriptionVomifoliol 9-[xylosyl-(1->6)-glucoside] 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 Vomifoliol 9-[xylosyl-(1->6)-glucoside].
CAS Number126221-59-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP-1.1ALOGPS
logP-1.5ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity123.79 m³·mol⁻¹ChemAxon
Polarizability53.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H38O12
IUPAC name4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one
InChI IdentifierInChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+
InChI KeyZHAMWJWQXSZIAQ-AATRIKPKSA-N
Isomeric SMILESCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
Average Molecular Weight518.5513
Monoisotopic Molecular Weight518.23632668
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
  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexenone
  • Oxane
  • Tertiary alcohol
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • 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 55.59%; H 7.39%; O 37.02%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-[xylosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zfr-5692670000-278e16ea89448332f4ccSpectrum
Predicted GC-MSVomifoliol 9-[xylosyl-(1->6)-glucoside], 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-3342219000-39b56697493372f1e99dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kxr-1191060000-000d55dc199e9ac7d2f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-2391000000-77d382ed86657b7183b42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-8790000000-acf36d1fd88c989a21ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ba-2792240000-97b251f76fdd595fcf1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ea-2691100000-6b042ab13da62e484e6a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-7590000000-001671a5d6a180f1f8f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pwi-0988760000-05cefef2585eacbb3ccf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-2593010000-b1aa92735c5dac75f88c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9471000000-470ea8a77efc5b0827cd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0231590000-f1b915891737591d8db82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0mmr-4915500000-3cef3d3123bc2c8914772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6790200000-3f78c0a255ee062c2bf02021-09-22View 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 IDHMDB35520
CRC / DFC (Dictionary of Food Compounds) IDJFD65-N:JOX68-X
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