Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2019-11-26 03:18:36 UTC
Primary IDFDB020193
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDictyoquinazol C
DescriptionDictyoquinazol C belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Dictyoquinazol C has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make dictyoquinazol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dictyoquinazol C.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP0.91ALOGPS
logP0.84ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area79.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.78 m³·mol⁻¹ChemAxon
Polarizability35.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H18N2O5
IUPAC name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde
InChI IdentifierInChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3
InChI KeyRFAIUXGESYTSKG-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O
Average Molecular Weight342.3459
Monoisotopic Molecular Weight342.121571696
Classification
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Benzyl alcohol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous amide
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Ether
  • Carboxylic acid derivative
  • Azacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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-MSDictyoquinazol C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-0429000000-ffb91a862e0b092209fcSpectrum
Predicted GC-MSDictyoquinazol C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4429000000-1ceca4dd745650fa6a37Spectrum
Predicted GC-MSDictyoquinazol C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0029000000-38f1206897b259b3e9412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0195000000-d09ef4c48804aa0a04362017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0290000000-0e3d70435ed3b1489a532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0039000000-1515eb770828fc86935c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0091000000-349e9f059e124c0660a82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7j-0390000000-12fceaaef02cf44bc5072017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0059000000-3eb1e7ffbb53948e4e602021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0092000000-bb7e40cc672e3a149fa02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9381000000-c3f9fc141124106f984f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-acc9d6eb85ec8b86f22d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0319000000-e504627ee2c7403cadb02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p2-0950000000-50a9369f754a80ca66ae2021-09-24View Spectrum
NMRNot Available
ChemSpider ID9275091
ChEMBL IDCHEMBL465508
KEGG Compound IDNot Available
Pubchem Compound ID11099949
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40442
CRC / DFC (Dictionary of Food Compounds) IDMLN82-L:MLO24-A
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
Common mushroomExpected but not quantifiedNot AvailableDFC CODES
Oyster mushroomExpected but not quantifiedNot AvailableDFC CODES
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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