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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:01 UTC
Update Date2019-07-23 06:32:30 UTC
HMDB IDHMDB0040442
Secondary Accession Numbers
  • HMDB40442
Metabolite Identification
Common 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 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Dictyoquinazol C has been detected, but not quantified in, mushrooms. This could make dictyoquinazol C a potential biomarker for the consumption of these foods.
Structure
Data?1563863550
Synonyms
ValueSource
1-Formyl-2,3-dihydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(1H)-quinazolinoneHMDB
Dictyoquinazol CMeSH
Chemical FormulaC18H18N2O5
Average Molecular Weight342.3459
Monoisotopic Molecular Weight342.121571696
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde
Traditional Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O
InChI Identifier
InChI=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
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0429000000-ffb91a862e0b092209fcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4429000000-1ceca4dd745650fa6a37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0029000000-38f1206897b259b3e941Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0195000000-d09ef4c48804aa0a0436Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0290000000-0e3d70435ed3b1489a53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0039000000-1515eb770828fc86935cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0091000000-349e9f059e124c0660a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7j-0390000000-12fceaaef02cf44bc507Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020193
KNApSAcK IDNot Available
Chemspider ID9275091
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11099949
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .