Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:13 UTC |
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Update date | 2019-11-26 03:06:56 UTC |
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Primary ID | FDB012515 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (R)-Kawain |
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Description | (R)-Kawain 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)-Kawain has been detected, but not quantified in, beverages. This could make (R)-kawain a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Kawain. |
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CAS Number | 500-64-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H14O3 |
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IUPAC name | 4-methoxy-6-[(Z)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one |
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InChI Identifier | InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7- |
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InChI Key | XEAQIWGXBXCYFX-FPLPWBNLSA-N |
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Isomeric SMILES | COC1=CC(=O)OC(C1)\C=C/C1=CC=CC=C1 |
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Average Molecular Weight | 230.2592 |
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Monoisotopic Molecular Weight | 230.094294314 |
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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
- Styrene
- Dihydropyranone
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Vinylogous ester
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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)-Kawain, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4u-8910000000-c6a57794a007db2deaef | Spectrum | Predicted GC-MS | (R)-Kawain, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-Kawain, 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 | splash10-001i-0390000000-60e9142259a68a089244 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-1900000000-f519150517889a0a1a5a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v04-9800000000-775f9c525deb8bc70bdf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0590000000-9eede89b2aa02e815511 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-9350000000-04f5a56c63d80334cda3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054o-7900000000-e1030ac4fa32fd14fb8b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-642613d770f5140c7cd8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ufr-0920000000-d311250adf6d19207525 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-8f7dd719d7b0d858637a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0290000000-496309742482a405757c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4910000000-605abcf9e67e91ca3248 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-6900000000-61ff41e817655bed8bba | 2021-09-25 | 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 | C09947 |
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Pubchem Compound ID | 5281565 |
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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 | HMDB34212 |
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CRC / DFC (Dictionary of Food Compounds) ID | BFH39-S:HHQ48-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 | C00003000 |
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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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