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 17:44:56 UTC |
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Update Date | 2022-03-07 02:53:05 UTC |
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HMDB ID | HMDB0031705 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Heliannone A |
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Description | Heliannone A 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. Thus, heliannone a is considered to be a flavonoid. Heliannone A has been detected, but not quantified in, fats and oils and sunflowers (Helianthus annuus). This could make heliannone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heliannone A. |
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Structure | COC1=C(OC)C(O)=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C17H16O5/c1-21-15-10-8-13(16(20)17(15)22-2)14(19)9-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b9-5+ |
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Synonyms | Value | Source |
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2',4-Dihydroxy-3',4'-dimethoxychalcone | HMDB |
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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-(2-hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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Traditional Name | heliannone A |
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CAS Registry Number | 193411-10-8 |
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SMILES | COC1=C(OC)C(O)=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C17H16O5/c1-21-15-10-8-13(16(20)17(15)22-2)14(19)9-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b9-5+ |
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InChI Key | RURQJVCNVGERHF-WEVVVXLNSA-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
- Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Dimethoxybenzene
- O-dimethoxybenzene
- Benzoyl
- Phenoxy compound
- Phenol ether
- Styrene
- Aryl ketone
- Anisole
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Enone
- Vinylogous acid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 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 | 144 - 146 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 166.8 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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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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Heliannone A,1TMS,isomer #1 | COC1=CC=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1OC | 2854.2 | Semi standard non polar | 33892256 | Heliannone A,1TMS,isomer #2 | COC1=CC=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C1OC | 2895.9 | Semi standard non polar | 33892256 | Heliannone A,2TMS,isomer #1 | COC1=CC=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1OC | 2870.8 | Semi standard non polar | 33892256 | Heliannone A,1TBDMS,isomer #1 | COC1=CC=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3129.6 | Semi standard non polar | 33892256 | Heliannone A,1TBDMS,isomer #2 | COC1=CC=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1OC | 3202.1 | Semi standard non polar | 33892256 | Heliannone A,2TBDMS,isomer #1 | COC1=CC=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3407.0 | Semi standard non polar | 33892256 |
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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 - Heliannone A GC-MS (Non-derivatized) - 70eV, Positive | splash10-00yr-1971000000-bb359f4a8d4ba3534d58 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heliannone A GC-MS (2 TMS) - 70eV, Positive | splash10-00fr-4135900000-bd0c240c770e4e2690e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heliannone A 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 - Heliannone A 10V, Positive-QTOF | splash10-0udi-0229000000-cf7228c27e293b082543 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 20V, Positive-QTOF | splash10-0f8a-0943000000-c38fe12f054fc55d50da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 40V, Positive-QTOF | splash10-015a-3910000000-f32366dd919faa6a0bf2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 10V, Negative-QTOF | splash10-0002-0290000000-3958d364ea7ac5f3934f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 20V, Negative-QTOF | splash10-0002-0490000000-02cb8c08d9f54d6bfc2e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 40V, Negative-QTOF | splash10-0pvr-4940000000-1004ceb4c8ef4310d18b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 10V, Positive-QTOF | splash10-0udi-0109000000-04b79e4e7cad4564861f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 20V, Positive-QTOF | splash10-0002-0901000000-1a1b4ef41c021b54bf03 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 40V, Positive-QTOF | splash10-0api-1920000000-a5d2c89a1563c6d7216e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 10V, Negative-QTOF | splash10-0002-0190000000-4eeae988ca0210d5db47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 20V, Negative-QTOF | splash10-014j-0790000000-b68b18eb0c583d0584ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliannone A 40V, Negative-QTOF | splash10-014i-2970000000-69835a21cdf6487bb3f7 | 2021-09-22 | Wishart Lab | View Spectrum |
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