Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:37 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040435
Secondary Accession Numbers
  • HMDB40435
Metabolite Identification
Common NameDictyoquinazol A
DescriptionDictyoquinazol A 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 A 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 a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dictyoquinazol A.
Structure
Data?1563863550
Synonyms
ValueSource
3-(2-Hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(3H)-quinazolinoneHMDB
Dictyoquinazol aMeSH
Chemical FormulaC17H16N2O4
Average Molecular Weight312.3199
Monoisotopic Molecular Weight312.11100701
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one
Traditional Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO
InChI Identifier
InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3
InChI KeySHUSJJZZTZAKPD-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
  • Pyrimidone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Lactam
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP1.14ALOGPS
logP1.52ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.66ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.32 m³·mol⁻¹ChemAxon
Polarizability32.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+174.59931661259
DarkChem[M-H]-178.51231661259
DeepCCS[M+H]+173.20630932474
DeepCCS[M-H]-170.84830932474
DeepCCS[M-2H]-203.73430932474
DeepCCS[M+Na]+179.29930932474
AllCCS[M+H]+172.832859911
AllCCS[M+H-H2O]+169.532859911
AllCCS[M+NH4]+175.932859911
AllCCS[M+Na]+176.732859911
AllCCS[M-H]-176.232859911
AllCCS[M+Na-2H]-175.732859911
AllCCS[M+HCOO]-175.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dictyoquinazol ACOC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO3942.5Standard polar33892256
Dictyoquinazol ACOC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO2765.7Standard non polar33892256
Dictyoquinazol ACOC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO3082.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dictyoquinazol A,1TMS,isomer #1COC1=CC=C(N2C=NC3=CC=C(OC)C=C3C2=O)C(CO[Si](C)(C)C)=C12968.5Semi standard non polar33892256
Dictyoquinazol A,1TBDMS,isomer #1COC1=CC=C(N2C=NC3=CC=C(OC)C=C3C2=O)C(CO[Si](C)(C)C(C)(C)C)=C13183.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dictyoquinazol A GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-0490000000-47cae49841934b5a3d512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dictyoquinazol A GC-MS (1 TMS) - 70eV, Positivesplash10-00rb-5925000000-13febd15c8d239ef13ce2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dictyoquinazol A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Positive-QTOFsplash10-03dj-0097000000-394e4ef468e999aa0bcb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Positive-QTOFsplash10-0002-0192000000-140daee3eba03fa6be3c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Positive-QTOFsplash10-0170-2980000000-e216f3e8c826ef2e46b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Negative-QTOFsplash10-03di-0039000000-553584e30508d997807a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Negative-QTOFsplash10-001i-0092000000-3b98c2b091274b46ab382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Negative-QTOFsplash10-004i-0960000000-2d17d667ef81c45765f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Negative-QTOFsplash10-03di-0029000000-f19aac3b9b9ad97df6432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Negative-QTOFsplash10-01q9-0193000000-b7314c38050b62b50d122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Negative-QTOFsplash10-0gbi-0090000000-56fff3f5e1c7d0b170b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Positive-QTOFsplash10-03di-0019000000-364d6902d6fca7b918422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Positive-QTOFsplash10-01ot-0094000000-ea26d4ce60e53413747b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Positive-QTOFsplash10-05u2-0970000000-97d53b510d77d32418282021-09-23Wishart LabView Spectrum
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 IDFDB020169
KNApSAcK IDC00045852
Chemspider ID552712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637050
PDB IDNot Available
ChEBI ID169764
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .