Record Information
Version1.0
Creation date2010-04-08 22:13:52 UTC
Update date2019-11-26 03:16:30 UTC
Primary IDFDB018693
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCajaquinone
DescriptionCajaquinone 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. Cajaquinone has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make cajaquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cajaquinone.
CAS Number71241-94-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP2.9ALOGPS
logP2.67ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.19ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity76.62 m³·mol⁻¹ChemAxon
Polarizability28.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H12O5
IUPAC name3,7-dihydroxy-1-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione
InChI IdentifierInChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)18)16(20)14-11(15(9)19)4-8(17)5-13(14)21-2/h3-6,17-18H,1-2H3
InChI KeyLKVVBLXHWZXDHZ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=CC2=C1C(=O)C1=C(C=C(C)C(O)=C1)C2=O
Average Molecular Weight284.2635
Monoisotopic Molecular Weight284.068473494
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-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Ketone
  • 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:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCajaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pb9-0590000000-0cd59a1ecb743b8a56faSpectrum
Predicted GC-MSCajaquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-074i-6189800000-5efa676f0ba0d2d157bbSpectrum
Predicted GC-MSCajaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-ace72d9dec3227e467cb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0690000000-9c5a9227df1a09117f2c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktr-3390000000-3bc5b477c59d7c70fc362016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-f8a518b05340bff289222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-657ff4f592a033eae79c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-2690000000-868ba04fa20718134e7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-edc9ea273e98ea6aa00a2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-5d7fbbc55b6413eb2a492021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-1980000000-1b8992242773973658e92021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-549f6b30f75977e8ff352021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-549f6b30f75977e8ff352021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi0-0190000000-79dd11d1eb8a061836122021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777333
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85977017
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39166
CRC / DFC (Dictionary of Food Compounds) IDKDD66-L:LMJ91-P
EAFUS IDNot Available
Dr. Duke IDCAJAQUINONE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).