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 22:42:24 UTC |
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Update Date | 2022-03-07 02:55:20 UTC |
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HMDB ID | HMDB0037456 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4',5,6,8-Pentamethoxyflavone |
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Description | 3,4',5,6,8-Pentamethoxyflavone 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. 3,4',5,6,8-Pentamethoxyflavone has been detected, but not quantified in, citrus. This could make 3,4',5,6,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4',5,6,8-Pentamethoxyflavone. |
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Structure | COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-18(25-4)13(23-2)10-14(24-3)19(15)27-17/h6-10H,1-5H3 |
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Synonyms | Value | Source |
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Diphenylethoxyphosphine | HMDB | Ethyl diphenylphosphinite | HMDB | Phosphinous acid, diphenyl-, ethyl ester | HMDB |
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Chemical Formula | C20H20O7 |
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Average Molecular Weight | 372.3686 |
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Monoisotopic Molecular Weight | 372.120902994 |
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IUPAC Name | 3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one |
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Traditional Name | 3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one |
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CAS Registry Number | 62953-03-1 |
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SMILES | COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1 |
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InChI Identifier | InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-18(25-4)13(23-2)10-14(24-3)19(15)27-17/h6-10H,1-5H3 |
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InChI Key | JPQBOQRCDMMBBM-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 | - 3-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- Flavone
- 3-methoxychromone
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Pyranone
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Organoheterocyclic compound
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Property | Value | Reference |
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Melting Point | 142 - 144 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 26.97 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3,4',5,6,8-Pentamethoxyflavone | COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1 | 4498.7 | Standard polar | 33892256 | 3,4',5,6,8-Pentamethoxyflavone | COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1 | 3185.1 | Standard non polar | 33892256 | 3,4',5,6,8-Pentamethoxyflavone | COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1 | 3168.7 | 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 - 3,4',5,6,8-Pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-0219000000-2287746e1ce90b2decd2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 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',5,6,8-Pentamethoxyflavone 10V, Positive-QTOF | splash10-00di-0009000000-d017dd60884f501c77d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Positive-QTOF | splash10-00di-0009000000-d629d919c4c955ae805d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Positive-QTOF | splash10-03dl-0449000000-fe38cae48f0533cd4ded | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 10V, Negative-QTOF | splash10-00di-0009000000-5ba79d634001afa1e28d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Negative-QTOF | splash10-00di-0009000000-4cf07bf207d816ec34d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Negative-QTOF | splash10-03di-1927000000-255cb79dd22c9eee2fc2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 10V, Negative-QTOF | splash10-00di-0009000000-c528cfb3e87592b0a62b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Negative-QTOF | splash10-00di-0029000000-2382023a76e302e4447a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Negative-QTOF | splash10-0a4r-1932000000-74b77d17e741f14b02ea | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 10V, Positive-QTOF | splash10-00di-0009000000-aa9385dbb205bb238b88 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Positive-QTOF | splash10-00di-0009000000-561194c794bb851f3241 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Positive-QTOF | splash10-03k9-2195000000-30e47aeb9d466c8689a5 | 2021-09-24 | Wishart Lab | View Spectrum |
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