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Showing Compound 6,8-Di-O-methylaverufin (FDB014150)

Record Information
Version1.0
Creation date2010-04-08 22:11:06 UTC
Update date2019-11-26 03:09:35 UTC
Primary IDFDB014150
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6,8-Di-O-methylaverufin
Description6,8-Di-O-methylaverufin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 6,8-Di-O-methylaverufin has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 6,8-di-O-methylaverufin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,8-Di-O-methylaverufin.
CAS Number61470-56-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP3.02ALOGPS
logP3.75ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.85ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity103.8 m³·mol⁻¹ChemAxon
Polarizability40.81 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H20O7
IUPAC name3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione
InChI IdentifierInChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3
InChI KeyUOWSTUZKQCORDT-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1
Average Molecular Weight396.39
Monoisotopic Molecular Weight396.120902994
Classification
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Anisole
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Ketal
  • Oxane
  • Vinylogous acid
  • Ketone
  • Organoheterocyclic compound
  • Acetal
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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-MS6,8-Di-O-methylaverufin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0159-1319000000-38bace06ee428e64b48aSpectrum
Predicted GC-MS6,8-Di-O-methylaverufin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uxu-3402900000-511718fb2080ad16ac90Spectrum
Predicted GC-MS6,8-Di-O-methylaverufin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6,8-Di-O-methylaverufin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-d9fa66c37eee00c0c6ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003s-0069000000-4f11e68a6cfb2f6d97f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-6097000000-ffdd4feb960e447194df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0029000000-9674902be5a37c92a0822016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0029000000-740bc353ef802aeb71a82016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v0r-1090000000-3db9a0ef53a1fd1c6ac62016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-256f4a12ded6a5cbbd022021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-cf661002439996a6bc9d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-0169000000-51628b33d0dd928ccf112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-150fd3348156379527322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-cd598da19b9ed622d6ce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-0019000000-a025a983dbf55862efde2021-09-24View 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 IDHMDB35465
CRC / DFC (Dictionary of Food Compounds) IDKCX29-R:JOH22-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