Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:59:01 UTC |
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Update Date | 2022-03-07 02:56:35 UTC |
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HMDB ID | HMDB0040442 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dictyoquinazol C |
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Description | Dictyoquinazol 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. |
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Structure | COC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O 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 |
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Synonyms | Value | Source |
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1-Formyl-2,3-dihydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(1H)-quinazolinone | HMDB | Dictyoquinazol C | MeSH |
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Chemical Formula | C18H18N2O5 |
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Average Molecular Weight | 342.3459 |
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Monoisotopic Molecular Weight | 342.121571696 |
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IUPAC Name | 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde |
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Traditional Name | 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O |
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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 |
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InChI Key | RFAIUXGESYTSKG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinazolines |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Dictyoquinazol C GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0429000000-ffb91a862e0b092209fc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dictyoquinazol C GC-MS (1 TMS) - 70eV, Positive | splash10-00di-4429000000-1ceca4dd745650fa6a37 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dictyoquinazol C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 10V, Positive-QTOF | splash10-014j-0029000000-38f1206897b259b3e941 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 20V, Positive-QTOF | splash10-0002-0195000000-d09ef4c48804aa0a0436 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 40V, Positive-QTOF | splash10-0002-0290000000-0e3d70435ed3b1489a53 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 10V, Negative-QTOF | splash10-03dl-0039000000-1515eb770828fc86935c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 20V, Negative-QTOF | splash10-001j-0091000000-349e9f059e124c0660a8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 40V, Negative-QTOF | splash10-0a7j-0390000000-12fceaaef02cf44bc507 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 10V, Negative-QTOF | splash10-0006-0059000000-3eb1e7ffbb53948e4e60 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 20V, Negative-QTOF | splash10-001j-0092000000-bb7e40cc672e3a149fa0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 40V, Negative-QTOF | splash10-0006-9381000000-c3f9fc141124106f984f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 10V, Positive-QTOF | splash10-0006-0009000000-acc9d6eb85ec8b86f22d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 20V, Positive-QTOF | splash10-002f-0319000000-e504627ee2c7403cadb0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dictyoquinazol C 40V, Positive-QTOF | splash10-01p2-0950000000-50a9369f754a80ca66ae | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB020193 |
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KNApSAcK ID | C00045854 |
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Chemspider ID | 9275091 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 11099949 |
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PDB ID | Not Available |
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ChEBI ID | 166519 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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