Record Information
Version1.0
Creation date2010-04-08 22:14:45 UTC
Update date2019-11-26 03:18:21 UTC
Primary IDFDB020031
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5',8-Dihydroxy-3',4',7-trimethoxyflavan
Description5',8-Dihydroxy-3',4',7-trimethoxyflavan belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 5',8-Dihydroxy-3',4',7-trimethoxyflavan has been detected, but not quantified in, fruits. This could make 5',8-dihydroxy-3',4',7-trimethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5',8-Dihydroxy-3',4',7-trimethoxyflavan.
CAS Number133342-96-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.094 g/LALOGPS
logP2.58ALOGPS
logP3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.38 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.07 m³·mol⁻¹ChemAxon
Polarizability35.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H20O6
IUPAC name2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol
InChI IdentifierInChI=1S/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3
InChI KeyGOKBMBGIUIOXRB-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2
Average Molecular Weight332.3478
Monoisotopic Molecular Weight332.125988372
Classification
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 8-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavan
  • Chromane
  • Benzopyran
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5',8-Dihydroxy-3',4',7-trimethoxyflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uxr-0419000000-3d276d55292310f4c73eSpectrum
Predicted GC-MS5',8-Dihydroxy-3',4',7-trimethoxyflavan, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-1011900000-a32ee5648b719909c7a4Spectrum
Predicted GC-MS5',8-Dihydroxy-3',4',7-trimethoxyflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',8-Dihydroxy-3',4',7-trimethoxyflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0509000000-b438ab47b86f4384b5842017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0901000000-19585a4910f1bfad855a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-a2337e208811823f9d2c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0109000000-fed10a5a929d0a5e21422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0449000000-2f1132e45994f9e6651c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-1490000000-b4cdd43acfa07fcb79372017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-c3320d46d0916728ee942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0309000000-18f7aa278fe7f6f60d082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0981000000-8ec5d236dddf48996f492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-070a13f8a79ca9be09812021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0398000000-b7cfba5dcd9e0f8d78962021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9i-1691000000-831572c104a1db1cc0d02021-09-23View 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 IDHMDB40308
CRC / DFC (Dictionary of Food Compounds) IDMJS69-X:MJS71-S
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