Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:09:28 UTC |
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Update Date | 2022-03-07 02:55:55 UTC |
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HMDB ID | HMDB0038812 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,4'-Dihydroxy-2',6'-dimethoxychalcone |
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Description | 4,4'-Dihydroxy-2',6'-dimethoxychalcone belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Thus, 4,4'-dihydroxy-2',6'-dimethoxychalcone is considered to be a flavonoid. 4,4'-Dihydroxy-2',6'-dimethoxychalcone has been detected, but not quantified in, alcoholic beverages. This could make 4,4'-dihydroxy-2',6'-dimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,4'-Dihydroxy-2',6'-dimethoxychalcone. |
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Structure | COC1=CC(O)=CC(OC)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+ |
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Synonyms | Not Available |
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Chemical Formula | C17H16O5 |
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Average Molecular Weight | 300.3059 |
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Monoisotopic Molecular Weight | 300.099773622 |
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IUPAC Name | (2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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Traditional Name | (2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=CC(OC)=C1C(=O)\C=C\C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+ |
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InChI Key | SJULMVKFURWCFM-VMPITWQZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. |
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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 | Cinnamylphenols |
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Direct Parent | Cinnamylphenols |
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Alternative Parents | |
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Substituents | - Cinnamylphenol
- Hydroxycinnamic acid or derivatives
- Methoxyphenol
- M-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Phenol ether
- Aryl ketone
- Styrene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Enone
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Ketone
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 192 - 193 °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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4,4'-Dihydroxy-2',6'-dimethoxychalcone,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=CC(OC)=C1C(=O)/C=C/C1=CC=C(O)C=C1 | 2878.5 | Semi standard non polar | 33892256 | 4,4'-Dihydroxy-2',6'-dimethoxychalcone,1TMS,isomer #2 | COC1=CC(O)=CC(OC)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1 | 2870.2 | Semi standard non polar | 33892256 | 4,4'-Dihydroxy-2',6'-dimethoxychalcone,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=CC(OC)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1 | 2884.9 | Semi standard non polar | 33892256 | 4,4'-Dihydroxy-2',6'-dimethoxychalcone,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C1C(=O)/C=C/C1=CC=C(O)C=C1 | 3154.1 | Semi standard non polar | 33892256 | 4,4'-Dihydroxy-2',6'-dimethoxychalcone,1TBDMS,isomer #2 | COC1=CC(O)=CC(OC)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3179.1 | Semi standard non polar | 33892256 | 4,4'-Dihydroxy-2',6'-dimethoxychalcone,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3463.9 | Semi standard non polar | 33892256 |
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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 - 4,4'-Dihydroxy-2',6'-dimethoxychalcone GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0951000000-ec731014612478ee457e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone GC-MS (2 TMS) - 70eV, Positive | splash10-00vi-2465900000-90e00586107f4ca35559 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 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 - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 10V, Positive-QTOF | splash10-0udi-0139000000-0ddf06ff8588624b175c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 20V, Positive-QTOF | splash10-0f89-0954000000-044ba8f674446ef4b6ed | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 40V, Positive-QTOF | splash10-0fsi-3920000000-b5a6e058c54c6ffa4eb8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 10V, Negative-QTOF | splash10-0002-0390000000-b2d65b6f12cf5033fb56 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 20V, Negative-QTOF | splash10-0f6t-0950000000-432f7b0a8f828d3ee7a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 40V, Negative-QTOF | splash10-0q2a-3920000000-fe9ddc298e367aad7f04 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 10V, Positive-QTOF | splash10-0udi-0009000000-7fd5921050e52686aed7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 20V, Positive-QTOF | splash10-001i-0900000000-19396e050b5d550cab00 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 40V, Positive-QTOF | splash10-0159-3910000000-6ce1992bf3414954f918 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 10V, Negative-QTOF | splash10-0002-0190000000-04749d326a574e2bc5fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 20V, Negative-QTOF | splash10-00kb-0890000000-5953fd2ee99fee4d8e41 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-2',6'-dimethoxychalcone 40V, Negative-QTOF | splash10-014i-1950000000-ee7b6abde4a513e6af3e | 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 | FDB018238 |
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KNApSAcK ID | C00006956 |
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Chemspider ID | 9198142 |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 11022960 |
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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 | Not Available |
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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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