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 22:42:31 UTC |
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Update Date | 2022-03-07 02:55:20 UTC |
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HMDB ID | HMDB0037458 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Hydroxy-4',7,8-trimethoxyflavone |
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Description | 5-Hydroxy-4',7,8-trimethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 5-hydroxy-4',7,8-trimethoxyflavone is considered to be a flavonoid. 5-Hydroxy-4',7,8-trimethoxyflavone has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 5-hydroxy-4',7,8-trimethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-4',7,8-trimethoxyflavone. |
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Structure | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)14-8-12(19)16-13(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3 |
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Synonyms | Value | Source |
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5-Hydroxy-7,8,4'-trimethoxyflavone | HMDB | 5-Hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one | HMDB | Isoscutellarein 7,8,4'-trimethyl ether | HMDB |
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Chemical Formula | C18H16O6 |
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Average Molecular Weight | 328.316 |
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Monoisotopic Molecular Weight | 328.094688244 |
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IUPAC Name | 5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one |
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Traditional Name | 5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one |
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CAS Registry Number | 57096-03-4 |
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SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O |
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InChI Identifier | InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)14-8-12(19)16-13(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3 |
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InChI Key | RRZRJBICWWNHRB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 8-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 220 - 221 °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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - 5-Hydroxy-4',7,8-trimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-01r2-0698000000-ef340fd4205882b7e5e1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-1219000000-f9395b1dba7f19d17e93 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 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 - 5-Hydroxy-4',7,8-trimethoxyflavone 10V, Positive-QTOF | splash10-004i-0009000000-d103da5b57e2db6e2750 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 20V, Positive-QTOF | splash10-004i-0019000000-f0e547f4471daf47eae0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 40V, Positive-QTOF | splash10-00ed-0390000000-799dbdcda5c01402b9c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 10V, Negative-QTOF | splash10-004i-0009000000-d4f0725d5fc8c0fe2caf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 20V, Negative-QTOF | splash10-004i-0029000000-c3afb0f8204a7ba59fb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 40V, Negative-QTOF | splash10-001i-0291000000-406210cc7f96d7f34a25 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 10V, Positive-QTOF | splash10-004i-0009000000-469c8ff76acf89a49db2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 20V, Positive-QTOF | splash10-004i-0009000000-b1d1da4246ee5f0dbb74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 40V, Positive-QTOF | splash10-06ri-0293000000-981487bae9509af70bdf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 10V, Negative-QTOF | splash10-004i-0009000000-955868728229e2829941 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7,8-trimethoxyflavone 20V, Negative-QTOF | splash10-01u0-0049000000-88d12f5f34bfc8bf9fbc | 2021-09-23 | Wishart Lab | View Spectrum |
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