Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:44 UTC |
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Update date | 2018-05-29 01:17:46 UTC |
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Primary ID | FDB015258 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one |
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Description | xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H10O4 |
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IUPAC name | 3-hydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-4-one |
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InChI Identifier | InChI=1S/C7H10O4/c1-4-7(10-2)6(9)5(8)3-11-4/h5,8H,3H2,1-2H3 |
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InChI Key | JOWYHBUWSWRYOG-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(C)OCC(O)C1=O |
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Average Molecular Weight | 158.1519 |
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Monoisotopic Molecular Weight | 158.057908808 |
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Classification |
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Description | Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Dihydropyranones |
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Alternative Parents | |
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Substituents | - Dihydropyranone
- Vinylogous ester
- Cyclic ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | 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 | xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dj-9300000000-26fc8c5a18c34598d32a | Spectrum | Predicted GC-MS | xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xs-9210000000-4b9973ef8f458af8c732 | Spectrum | Predicted GC-MS | xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-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 | splash10-0a4i-0900000000-754b7e79169b111af957 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-1900000000-e6cb9dfbb3cd9069154a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0btc-9200000000-fc9674e00506fa42fcf3 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-f74ab181e89f4f92a8f3 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-5900000000-fc950e4107a032bfedab | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-d1d5636cb40d86cbbfb1 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-d225f02558408035b3d2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6u-6900000000-f350206e5052de071745 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-9200000000-b0b3e216eafb6141c778 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-0900000000-deec679865241f72a4af | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mp-9500000000-dbdeb4f53b324cb99a63 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kfw-9000000000-b871619975c1f5ef50ca | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB36380 |
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CRC / DFC (Dictionary of Food Compounds) ID | GYX07-P:JYX83-Q |
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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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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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