Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:30:28 UTC |
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Update Date | 2022-03-07 02:55:15 UTC |
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HMDB ID | HMDB0037264 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one |
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Description | 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one has 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 2-hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one. |
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Structure | CON1C(=O)C(O)OC2=C1C=CC(OC)=C2 InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3 |
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Synonyms | Value | Source |
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2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one, 9ci | HMDB | HDMBOA | HMDB |
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Chemical Formula | C10H11NO5 |
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Average Molecular Weight | 225.198 |
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Monoisotopic Molecular Weight | 225.063722467 |
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IUPAC Name | 2-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one |
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Traditional Name | 2-hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3-one |
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CAS Registry Number | 149182-67-2 |
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SMILES | CON1C(=O)C(O)OC2=C1C=CC(OC)=C2 |
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InChI Identifier | InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3 |
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InChI Key | XCSFLMDXLJMLBA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four 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 | Benzoxazines |
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Sub Class | Benzoxazinones |
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Direct Parent | Benzoxazinones |
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Alternative Parents | |
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Substituents | - Benzoxazinone
- Benzomorpholine
- Anisole
- Alkyl aryl ether
- Benzenoid
- Oxazinane
- Hemiacetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Ether
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fxt-0910000000-3b684f1097055e36929c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one GC-MS (1 TMS) - 70eV, Positive | splash10-00y0-9870000000-46a4ee6c5c4a3cd90108 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 6V, Positive-QTOF | splash10-014r-0900000000-1a5b95d5f6ba9d43ecdf | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 6V, Positive-QTOF | splash10-014r-0900000000-4b77ce7ea892877898ef | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 6V, Positive-QTOF | splash10-014r-0900000000-df930a35d43ef38b4e42 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 6V, Positive-QTOF | splash10-014r-0900000000-aae1b15f84338c1d6d21 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 10V, Positive-QTOF | splash10-004i-0090000000-22312778df05ce405ea3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 20V, Positive-QTOF | splash10-004i-0790000000-009327c20cddf4d18601 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 40V, Positive-QTOF | splash10-03ed-3910000000-fb401d4c35b5d2fc937a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 10V, Negative-QTOF | splash10-00di-0390000000-1ae96e7c399f169bce41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 20V, Negative-QTOF | splash10-006x-0930000000-c27c617be8ddd8aaa295 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 40V, Negative-QTOF | splash10-0006-9200000000-81f2d43188e7fb92db85 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 10V, Negative-QTOF | splash10-01b9-0940000000-3303529e58a29daedce0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 20V, Negative-QTOF | splash10-01tc-0910000000-7c913809026c4434e12a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 40V, Negative-QTOF | splash10-00bi-2910000000-dd4977cb339125623063 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 10V, Positive-QTOF | splash10-004i-0190000000-e60730efd44ac81e69e0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 20V, Positive-QTOF | splash10-004u-0950000000-d65ced7f615bcefebf2b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 40V, Positive-QTOF | splash10-007k-2900000000-c4736f93c4b5aebd75c3 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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