Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:46 UTC |
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Update date | 2019-11-26 03:05:13 UTC |
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Primary ID | FDB011667 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (R)-Methysticin |
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Description | (R)-Methysticin 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 (R)-Methysticin has been detected, but not quantified in, beverages. This could make (R)-methysticin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Methysticin. |
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CAS Number | 495-85-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H14O5 |
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IUPAC name | 6-[(Z)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one |
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InChI Identifier | InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2- |
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InChI Key | GTEXBOVBADJOQH-RQOWECAXSA-N |
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Isomeric SMILES | COC1=CC(=O)OC(C1)\C=C/C1=CC2=C(OCO2)C=C1 |
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Average Molecular Weight | 274.2687 |
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Monoisotopic Molecular Weight | 274.084123558 |
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Classification |
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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
- Benzodioxole
- Styrene
- Dihydropyranone
- Pyran
- Benzenoid
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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 | (R)-Methysticin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abd-7490000000-72892e7864dc2a72999b | Spectrum | Predicted GC-MS | (R)-Methysticin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-Methysticin, 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 | splash10-004i-0290000000-13ebecd9a1f55b4739a0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-1920000000-c672d5d970f5295e76e1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05bk-4900000000-8b1043ebac3cf227dbdb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-efe53ec92151590e2a9c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0596-9080000000-265e5bf28a5cffd97044 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9720000000-87a807978972f7d8c4f7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-04aa467c9fe1c92abd24 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0930000000-dde9cb897d50e2b4a650 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-1910000000-50654eb11f4f3ec08adc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-def54e58643176e2f5a2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006t-0890000000-6b857fddde7856c1895f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kb-5900000000-43e7200c25846ca880a7 | 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 | C09952 |
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Pubchem Compound ID | 5281567 |
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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 | HMDB33590 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGJ61-Y:GXT12-M |
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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 | C00003005 |
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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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