Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:13 UTC |
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Update date | 2019-11-26 03:15:00 UTC |
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Primary ID | FDB017651 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one |
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Description | Constituent of juvenile wheat (Triticum aestivum). (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one is found in wheat and cereals and cereal products. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hydroxy-1,4-benzoxazin-3-one | ChEBI |
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Predicted Properties | |
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Chemical Formula | C8H7NO3 |
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IUPAC name | 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one |
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InChI Identifier | InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) |
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InChI Key | VMQBFYRBJKDACN-UHFFFAOYSA-N |
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Isomeric SMILES | OC1OC2=CC=CC=C2NC1=O |
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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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Classification | Not classified |
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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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Foods | Grains: |
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Physico-Chemical Properties |
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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 207° | 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 | Not Available | |
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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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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4r-2900000000-c017a81ddc28a67c4af4 | Spectrum | Predicted GC-MS | (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dr-9410000000-6643cf0567459e7c462c | Spectrum | Predicted GC-MS | (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-f601fc34ae5a072303f8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0670-3900000000-e38150b54799641d4bfa | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-5f498046cbbf930ce4e4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-0900000000-294ce897b099ffccc871 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-073dc783dddee3d4d4ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-26934471e913677e7e4f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-6a9b37931e7c93914c66 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-9ee49a3213a0a7f1d055 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ku6-9200000000-8defc88fd8cc29dfb538 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-b379fcc43b54a3c613bf | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-2900000000-7242fe9d91ea25e92a09 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9500000000-445e5c051b5626ea7c50 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 285673 |
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ChEMBL ID | CHEMBL457386 |
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KEGG Compound ID | C15769 |
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Pubchem Compound ID | 322636 |
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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 | HMDB38318 |
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CRC / DFC (Dictionary of Food Compounds) ID | BBX95-G:KYQ80-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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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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 | 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 | |
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