Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:00 UTC |
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Update date | 2019-11-26 03:18:53 UTC |
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Primary ID | FDB020403 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Acetyl-2(3H)-benzoxazolone |
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Description | 4-Acetyl-2(3H)-benzoxazolone 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. 4-Acetyl-2(3H)-benzoxazolone is found, on average, in the highest concentration within corns (Zea mays). 4-Acetyl-2(3H)-benzoxazolone has also been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make 4-acetyl-2(3H)-benzoxazolone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Acetyl-2(3H)-benzoxazolone. |
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CAS Number | 70735-79-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H7NO3 |
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IUPAC name | 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one |
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InChI Identifier | InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) |
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InChI Key | FZAQRVWPQCXSPC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=C2NC(=O)OC2=CC=C1 |
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Average Molecular Weight | 177.1568 |
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Monoisotopic Molecular Weight | 177.042593095 |
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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
- Acetophenone
- Aryl alkyl ketone
- Aryl ketone
- Benzenoid
- Azole
- Oxazole
- Heteroaromatic compound
- Vinylogous amide
- Ketone
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 4-Acetyl-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03gi-2900000000-c2e3d7ec94f486a4ca64 | Spectrum | Predicted GC-MS | 4-Acetyl-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-Acetyl-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-0ufr-0900000000-5202a5379e9ca936690d | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-e4da8963e4cf5324f078 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-756537f4ff75c2cb6bc3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xu-1900000000-fbcf931425554c2864d9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-faab935ec5f31e381b56 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-0900000000-a1436c4ec8d3d2fb309c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-1900000000-808b5c6ce7d271edcf15 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-4441fde08ad1a50e1f59 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-852d088d603a47a2d733 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-5900000000-9dbe039a4255693a5f4e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004j-0900000000-a4f24ec9f9880e1e900b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-0900000000-7a4b54387bc05f6a6cbb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-2900000000-3ef3eeb26ad3ab1d43b5 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8165361 |
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ChEMBL ID | CHEMBL1075970 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 9989779 |
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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 | HMDB40612 |
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CRC / DFC (Dictionary of Food Compounds) ID | MSG95-F:MSG95-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | 4-ACETYL-BENZOXAZOLIN-2-ONE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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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).
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