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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:58 UTC
Update Date2019-07-23 06:32:30 UTC
HMDB IDHMDB0040441
Secondary Accession Numbers
  • HMDB40441
Metabolite Identification
Common NameDictyoquinazol B
DescriptionDictyoquinazol B 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 B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Dictyoquinazol B has been detected, but not quantified in, mushrooms. This could make dictyoquinazol b a potential biomarker for the consumption of these foods.
Structure
Data?1563863550
Synonyms
ValueSource
1-Formyl-1,2,3,4-tetrahydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxyquinazolineHMDB
Dictyoquinazol bMeSH
Chemical FormulaC18H20N2O4
Average Molecular Weight328.3624
Monoisotopic Molecular Weight328.142307138
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde
Traditional Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1
InChI Identifier
InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3
InChI KeyZPMNGXXERQAMJD-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
  • Anisole
  • Benzyl alcohol
  • Phenol ether
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Phenoxy compound
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Primary alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • 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 Solubility0.58 g/LALOGPS
logP1.61ALOGPS
logP1.71ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.87ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.24 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.17 m³·mol⁻¹ChemAxon
Polarizability35.13 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, Positivesplash10-01ot-0695000000-aac7d6222195b0155443Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3409000000-028622b05fd57f7171b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0039000000-7c0948e29535d9d9dc12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0094000000-c38f22c7d72df5678c88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-0390000000-0bd77552bcfdeee70026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0093000000-cce7af68775bf6c042cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0090000000-94f2b99949ad32c87ae9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-0290000000-6bb5e90360a6550713ccSpectrum
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 IDFDB020192
KNApSAcK IDNot Available
Chemspider ID9078825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10903565
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.. .