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 18:19:52 UTC |
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Update Date | 2022-03-07 02:53:47 UTC |
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HMDB ID | HMDB0033586 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2'-Hydroxy-4,4',6'-trimethoxychalcone |
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Description | 2'-Hydroxy-4,4',6'-trimethoxychalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. 2'-Hydroxy-4,4',6'-trimethoxychalcone has been detected, but not quantified in, beverages. This could make 2'-hydroxy-4,4',6'-trimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-4,4',6'-trimethoxychalcone. |
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Structure | COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1 InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+ |
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Synonyms | Value | Source |
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Flavokawain a | HMDB | Flavokavin a | MeSH, HMDB |
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Chemical Formula | C18H18O5 |
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Average Molecular Weight | 314.3325 |
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Monoisotopic Molecular Weight | 314.115423686 |
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IUPAC Name | (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one |
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Traditional Name | flavokavain A |
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CAS Registry Number | 3420-72-2 |
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SMILES | COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1 |
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InChI Identifier | InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+ |
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InChI Key | CGIBCVBDFUTMPT-RMKNXTFCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxychalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxychalcone
- Cinnamylphenol
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Anisole
- Benzoyl
- Aryl ketone
- Phenoxy compound
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Ether
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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Spectra |
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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 - 2'-Hydroxy-4,4',6'-trimethoxychalcone GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-0791000000-36d26dfc21baff959b25 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone GC-MS (1 TMS) - 70eV, Positive | splash10-00di-2119000000-6924e8dd18a7cbaea85e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 10V, Positive-QTOF | splash10-014i-0249000000-3a6ad18de01cfc525c4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 20V, Positive-QTOF | splash10-00lr-0964000000-f8bc4a2a10c93ca1090a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 40V, Positive-QTOF | splash10-0f89-1930000000-0a276417e27cc66302d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 10V, Negative-QTOF | splash10-03di-0419000000-970b59b524ea20773236 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 20V, Negative-QTOF | splash10-0w2a-1952000000-94e2c511b9ad49fef566 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 40V, Negative-QTOF | splash10-066s-4960000000-124173f492c21773a21c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 10V, Negative-QTOF | splash10-03di-0109000000-d027dfb1b5663804b240 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 20V, Negative-QTOF | splash10-0292-0793000000-84ac8fbf79d54869dd32 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 40V, Negative-QTOF | splash10-014i-2930000000-719091c0400f1bb115e8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 10V, Positive-QTOF | splash10-014i-0109000000-387ba3627ec49d12943b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 20V, Positive-QTOF | splash10-001i-0901000000-f03c7cdeaef12afadc23 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4,4',6'-trimethoxychalcone 40V, Positive-QTOF | splash10-001i-1900000000-56551ad8f4aa1c53d2e2 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB011662 |
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KNApSAcK ID | C00006958 |
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Chemspider ID | 4511445 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Flavokavain A |
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METLIN ID | Not Available |
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PubChem Compound | 5355469 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1700741 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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