Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:52 UTC |
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Update date | 2019-11-27 17:29:25 UTC |
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Primary ID | FDB015492 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 6-Methoxy-2(3H)-benzoxazolone |
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Description | 6-Methoxy-2(3H)-benzoxazolone, also known as 6-mboa or 6-methoxy-benzoxazolin-2(3H)-one, belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. 6-Methoxy-2(3H)-benzoxazolone is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Methoxy-2(3H)-benzoxazolone has been detected, but not quantified in, several different foods, such as oriental wheats, millets, soy beans, alcoholic beverages, and oats. This could make 6-methoxy-2(3H)-benzoxazolone a potential biomarker for the consumption of these foods. |
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CAS Number | 532-91-2 |
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Structure | |
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Synonyms | Synonym | Source |
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6-Methoxybenzoxazolinone | HMDB | 2(3H)-Benzoxazolone, 6-methoxy- (9ci) | HMDB | 6-Mboa | HMDB | 6-Methoxy-1,3-benzoxazol-2(3H)-one | HMDB | 6-METHOXY-2-benzoxazolinone | HMDB | 6-Methoxy-2-benzoxazolinone, 8ci | HMDB | 6-Methoxy-3H-benzooxazol-2-one | HMDB | 6-Methoxy-benzoxazolin-2(3H)-one | HMDB | 6-Methoxybenzoxazolin-2(3H)-one | HMDB | Coixol | HMDB | MBOA | HMDB | 2(3H)-Benzoxazolone, 6-methoxy- (9CI) | biospider | 6-MBOA | biospider | 6-Methoxy-2-benzoxazolinone, 8CI | db_source |
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Predicted Properties | |
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Chemical Formula | C8H7NO3 |
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IUPAC name | 6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one |
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InChI Identifier | InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10) |
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InChI Key | MKMCJLMBVKHUMS-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C2NC(=O)OC2=C1 |
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Average Molecular Weight | 165.1461 |
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Monoisotopic Molecular Weight | 165.042593095 |
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Classification |
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Description | belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxazoles |
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Sub Class | Benzoxazolones |
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Direct Parent | Benzoxazolones |
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Alternative Parents | |
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Substituents | - Benzoxazolone
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Oxazole
- Azole
- Oxacycle
- Azacycle
- Ether
- Hydrocarbon derivative
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- 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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Disposition | Route of exposure: Source: |
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Role | Biological role: |
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Foods | Grains: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 58.18%; H 4.27%; N 8.48%; O 29.06% | DFC |
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Melting Point | Mp 160-161° (154-155°) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | 286 () (H2O) (Berdy) | DFC |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 10317 |
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ChEMBL ID | CHEMBL454809 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10772 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36582 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCT40-U:KCT40-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | COIXOL|6-METHOXY-2(3)1-4(2H)-BENZOXAZOLINONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00036627 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti histaminic | 37956 | Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists. | DUKE | anti inflammatory | 35472 | A substance that reduces or suppresses inflammation. | DUKE | anti pyretic | 35493 | A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever. | DUKE | tranquilizer | | | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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