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 19:04:29 UTC |
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Update Date | 2022-03-07 02:54:02 UTC |
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HMDB ID | HMDB0034270 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one |
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Description | 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton. 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one has been detected, but not quantified in, beverages. This could make 5,6-dihydro-5-hydroxy-6-methyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one. |
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Structure | COC1=CC(=O)OC(\C=C\C2=CC=CC=C2)=C1 InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ |
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Synonyms | Value | Source |
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56-Dehydrokawain | ChEMBL, HMDB | 56-Dehydrokawin | ChEMBL, HMDB | (e)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one | HMDB | 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (e)- (9ci) | HMDB | 4-Methoxy-6-(2-phenylethenyl)-(e)-2H-pyran-2-one | HMDB | 4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one | HMDB | 4-Methoxy-6-styryl-(e)-2H-pyran-2-one | HMDB | 4-Methoxy-6-styryl-2H-pyran-2-one | HMDB | 4-Methoxy-6-[(e)-2-phenylethenyl]-2H-pyran-2-one | HMDB | 4-Methoxy-6-[(e)-2-phenylvinyl]-2H-pyran-2-one | HMDB | 5,6-Dehydrokawain | HMDB | Demethoxyyangonin | HMDB | Desmethoxyyangonin | HMDB | DMY | HMDB | 5,6-Dehydrokawain, (e)-isomer | MeSH, HMDB |
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Chemical Formula | C14H12O3 |
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Average Molecular Weight | 228.2433 |
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Monoisotopic Molecular Weight | 228.07864425 |
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IUPAC Name | 4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one |
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Traditional Name | desmethoxyyangonin |
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CAS Registry Number | 15345-89-8 |
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SMILES | COC1=CC(=O)OC(\C=C\C2=CC=CC=C2)=C1 |
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InChI Identifier | InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ |
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InChI Key | DKKJNZYHGRUXBS-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Kavalactones |
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Sub Class | Not Available |
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Direct Parent | Kavalactones |
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Alternative Parents | |
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Substituents | - Kavalactone
- Styrene
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous ester
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 138 - 140 °C | 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 IndicesUnderivatized |
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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 - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-01tc-4970000000-5313253d81990e8f899d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-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 - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one , positive-QTOF | splash10-0ufu-0930000000-c45b0f14494494198c6c | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 10V, Positive-QTOF | splash10-004i-0190000000-69ef56e66ed3e2d76e85 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 20V, Positive-QTOF | splash10-004i-1790000000-646967bbc7e9bc2ac6fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 40V, Positive-QTOF | splash10-0fb9-3910000000-b624986462c7f4bc3a12 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 10V, Negative-QTOF | splash10-004i-0490000000-c2f830d977ce499b03bc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 20V, Negative-QTOF | splash10-002f-9340000000-ee86bc62eed6a5fd4577 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 40V, Negative-QTOF | splash10-002f-8900000000-92e15b6d1ede62fa6571 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 10V, Negative-QTOF | splash10-004i-0090000000-f0e0fc28215258fdeb31 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 20V, Negative-QTOF | splash10-004i-0690000000-317865019d785558fd79 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 40V, Negative-QTOF | splash10-004i-9100000000-818ce39c4616027934e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 10V, Positive-QTOF | splash10-004i-0290000000-c05a8d84225eb8226a2f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 20V, Positive-QTOF | splash10-004i-3970000000-057a25d403e514d8d120 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one 40V, Positive-QTOF | splash10-004i-6900000000-8178f04b27a5dbcbba65 | 2021-09-25 | Wishart Lab | View Spectrum |
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