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Showing Compound 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone (FDB011291)

Record Information
Version1.0
Creation date2010-04-08 22:09:34 UTC
Update date2019-11-26 03:04:46 UTC
Primary IDFDB011291
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone
Description1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make 1,3,5-trihydroxy-6,7-dimethoxy-2-methylanthraquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone.
CAS Number38934-17-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.32ALOGPS
logP3.51ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.06 m³·mol⁻¹ChemAxon
Polarizability32.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O7
IUPAC name1,3,5-trihydroxy-6,7-dimethoxy-2-methyl-9,10-dihydroanthracene-9,10-dione
InChI IdentifierInChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3
InChI KeyRMPPFTPDOBBBQE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C(O)=C1OC)C(=O)C1=C(C(O)=C(C)C(O)=C1)C2=O
Average Molecular Weight330.2889
Monoisotopic Molecular Weight330.073952802
Classification
Description Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentHydroxyanthraquinones
Alternative Parents
Substituents
  • Hydroxyanthraquinone
  • Aryl ketone
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Vinylogous acid
  • Ketone
  • Polyol
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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-MS1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ue9-0439000000-5109274d173894884c70Spectrum
Predicted GC-MS1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ai-3160980000-3215c2cec68567b5ea52Spectrum
Predicted GC-MS1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-baccec63fbdaed37bcb92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0719000000-59e1f3a44e1775b902e42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-1292000000-756e83199aed3bf789e12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-da0a490f2140cefef4802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0039000000-65dcf6cd5d7cf9fc752f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0m0x-1191000000-f8d93509da64a40719622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-8e9d1a384717180cd0e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0049000000-5e4ff4e09e6793bc2c152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ktf-0090000000-f0900bd537a83c535ac72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-931b28fcfeb1b8f804fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-931b28fcfeb1b8f804fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-1793000000-005213b0fed49e56faee2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776988
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 IDHMDB33268
CRC / DFC (Dictionary of Food Compounds) IDGMS23-M:GMS27-Q
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