Back to Compounds

Showing Compound Betavulgarin glucoside (FDB021114)

Record Information
Version1.0
Creation date2010-04-08 22:15:29 UTC
Update date2019-11-26 03:19:54 UTC
Primary IDFDB021114
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBetavulgarin glucoside
DescriptionBetavulgarin glucoside belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Betavulgarin glucoside has been detected, but not quantified in, root vegetables. This could make betavulgarin glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betavulgarin glucoside.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Betavulgarin glucosidedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
logP0.78ALOGPS
logP0.23ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area153.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.1 m³·mol⁻¹ChemAxon
Polarizability45.35 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H22O11
IUPAC name9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one
InChI IdentifierInChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3
InChI KeyOJVQRMQOMTVQTL-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight474.4142
Monoisotopic Molecular Weight474.116211546
Classification
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Acetal
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.23%; H 4.67%; O 37.10%DFC
Melting PointMp 259-261°DFC
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-MSBetavulgarin glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9303600000-62e96e465f10a9e68767Spectrum
Predicted GC-MSBetavulgarin glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-1244119000-3ac8717e72784a823475Spectrum
Predicted GC-MSBetavulgarin glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBetavulgarin glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0047900000-8760d2e6a4b4a48842152017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-1189100000-0ac7b3e3b74c9251dbbc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ua-2292000000-4c936b733f44fda7895e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-0105900000-d15df5fab1605096366d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2249400000-f348b133350eeba46b272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9233000000-33165c7aaeff2c6a46042017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-0009500000-dde1bb2b68ac16e912ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2119800000-555a15c6c60df26cc2982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01po-9154600000-6c30db3d765c8a9d93082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-fbd933023572de11abf02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1319600000-66f3adbe35f434ad23b82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-5219100000-05a02c9979c71453874f2021-09-23View 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 IDHMDB41215
CRC / DFC (Dictionary of Food Compounds) IDGNB65-A:NLB21-V
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