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 17:48:02 UTC |
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Update Date | 2022-03-07 02:53:15 UTC |
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HMDB ID | HMDB0032130 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3',4'-Dihydroxychalcone |
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Description | 3',4'-Dihydroxychalcone belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Based on a literature review very few articles have been published on 3',4'-Dihydroxychalcone. |
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Structure | OC1=C(O)C=C(C=C1)C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C15H12O3/c16-13(8-6-11-4-2-1-3-5-11)12-7-9-14(17)15(18)10-12/h1-10,17-18H/b8-6+ |
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Synonyms | Value | Source |
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1-(3,4-Dihydroxyphenyl)-3-phenyl-2-propen-1-one, 9ci | HMDB | 3,4-Dihydroxyphenyl styryl ketone | HMDB |
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Chemical Formula | C15H12O3 |
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Average Molecular Weight | 240.254 |
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Monoisotopic Molecular Weight | 240.07864425 |
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IUPAC Name | (2E)-1-(3,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one |
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Traditional Name | (2E)-1-(3,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one |
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CAS Registry Number | 88596-30-9 |
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SMILES | OC1=C(O)C=C(C=C1)C(=O)\C=C\C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C15H12O3/c16-13(8-6-11-4-2-1-3-5-11)12-7-9-14(17)15(18)10-12/h1-10,17-18H/b8-6+ |
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InChI Key | WYUBYHGDUPOTPG-SOFGYWHQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
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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 | Retrochalcones |
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Alternative Parents | |
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Substituents | - Retrochalcone
- Cinnamylphenol
- Benzoyl
- Catechol
- Aryl ketone
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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 | Not Available |
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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 | 187 °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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3',4'-Dihydroxychalcone,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=CC=C2)C=C1O | 2490.7 | Semi standard non polar | 33892256 | 3',4'-Dihydroxychalcone,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(C(=O)/C=C/C2=CC=CC=C2)=CC=C1O | 2469.5 | Semi standard non polar | 33892256 | 3',4'-Dihydroxychalcone,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=CC=C2)C=C1O[Si](C)(C)C | 2535.4 | Semi standard non polar | 33892256 | 3',4'-Dihydroxychalcone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=CC=C2)C=C1O | 2751.8 | Semi standard non polar | 33892256 | 3',4'-Dihydroxychalcone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(C(=O)/C=C/C2=CC=CC=C2)=CC=C1O | 2734.5 | Semi standard non polar | 33892256 | 3',4'-Dihydroxychalcone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=CC=C2)C=C1O[Si](C)(C)C(C)(C)C | 3007.9 | 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 - 3',4'-Dihydroxychalcone GC-MS (Non-derivatized) - 70eV, Positive | splash10-007c-2950000000-9533b9c968a996b76932 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3',4'-Dihydroxychalcone GC-MS (2 TMS) - 70eV, Positive | splash10-00yi-5669000000-1ece3f927ab140a759e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3',4'-Dihydroxychalcone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3',4'-Dihydroxychalcone 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 - 3',4'-Dihydroxychalcone 10V, Positive-QTOF | splash10-0006-0290000000-c5c94a1e4b8db2a81a1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 20V, Positive-QTOF | splash10-000f-1950000000-c9ba5097ce36bc593bf4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 40V, Positive-QTOF | splash10-0udi-8900000000-2737529e29fe19ddbc3f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 10V, Negative-QTOF | splash10-000i-0290000000-76790909bf141a6dbcfe | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 20V, Negative-QTOF | splash10-000i-0790000000-226604ce91e27da84cc2 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 40V, Negative-QTOF | splash10-0k9i-3910000000-f548b1a0cf860e934778 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 10V, Negative-QTOF | splash10-000i-0090000000-68ba9ba0c5a355ceefe4 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 20V, Negative-QTOF | splash10-000i-0890000000-7cf52eac3ab46a89a9ca | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 40V, Negative-QTOF | splash10-0udi-3910000000-f0a0d32cde584bd42d77 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 10V, Positive-QTOF | splash10-0006-0490000000-4cfa47d8bbc6f67f49b8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 20V, Positive-QTOF | splash10-0f89-0930000000-54a7fd44203eb1ec6ca9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4'-Dihydroxychalcone 40V, Positive-QTOF | splash10-0ue9-4900000000-0af7232cfba452f1fd46 | 2021-09-25 | 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 | FDB008853 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8619716 |
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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 | 10444297 |
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PDB ID | Not Available |
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ChEBI ID | 168702 |
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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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