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Showing Compound Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside (FDB019812)

Record Information
Version1.0
Creation date2010-04-08 22:14:36 UTC
Update date2019-11-26 03:17:53 UTC
Primary IDFDB019812
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside
DescriptionMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.28 g/LALOGPS
logP0.28ALOGPS
logP0.83ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.67ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity98.43 m³·mol⁻¹ChemAxon
Polarizability40.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H26O9
IUPAC namemethyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
InChI IdentifierInChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3
InChI KeyOZKMIACEGRRXQA-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1
Average Molecular Weight398.4043
Monoisotopic Molecular Weight398.15768243
Classification
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05v0-7219000000-fb757565940f32827072Spectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0133019000-9d10d76cf655de174395Spectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, TBDMS_3_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, TBDMS_4_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside, "Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,#10" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ks-0289000000-53a5db7fd36937dacd9c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-3691000000-ee4f2e60aa20d8eefedc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3931000000-19e9c9d5c7a2fd6b16132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-0259000000-1c4a8db971f1923501e12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1393000000-935c576f38c4b65fd2ea2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-4970000000-a623d995110085fd33a92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00p0-0982000000-3fd1d3b2536ded8534d12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0491000000-41b1e66f997b93642a822021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rb-9784000000-e6195a545aae194d0ef62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0239000000-ed1fbf3b732edadca6932021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004s-1498000000-203a8d8786caae25066c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-2791000000-ec24219ca405d772f3fc2021-09-24View 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 IDHMDB40121
CRC / DFC (Dictionary of Food Compounds) IDGMM97-H:MCS79-D
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
Processing...
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