Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 07:07:49 UTC |
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Update Date | 2021-09-23 07:07:49 UTC |
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HMDB ID | HMDB0302157 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Tetramethylisoscutellarein |
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Description | Tetramethylisoscutellarein, also known as 5784'-tetramethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, tetramethylisoscutellarein is considered to be a flavonoid lipid molecule. Tetramethylisoscutellarein is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tetramethylisoscutellarein can be found in sweet orange, which makes tetramethylisoscutellarein a potential biomarker for the consumption of this food product. |
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Structure | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3 |
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Synonyms | Value | Source |
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5784'-Tetramethoxyflavone | ChEMBL | 5,7,8,4'-Tetramethoxyflavone | MeSH | Tetra-O-methylscutellarein | MeSH |
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Chemical Formula | C19H18O6 |
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Average Molecular Weight | 342.3426 |
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Monoisotopic Molecular Weight | 342.110338308 |
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IUPAC Name | 5,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one |
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Traditional Name | 6-demethoxytangeritin |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC |
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InChI Identifier | InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3 |
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InChI Key | DDGJUTBQQURRGE-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
- 5-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- Flavone
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- Pyranone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Positive-QTOF | splash10-0006-0009000000-b79ff472b44177ab9c2d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Positive-QTOF | splash10-0006-0009000000-db61a4166ec7b4f2cf8b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 40V, Positive-QTOF | splash10-03e9-1494000000-aa951dc8030ba8269bb7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Negative-QTOF | splash10-0006-0009000000-e925bda5a548f51652aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Negative-QTOF | splash10-0006-0009000000-b027acceec3f52d1b242 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 40V, Negative-QTOF | splash10-06ur-1394000000-67a87aeacab22bdaaee8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Positive-QTOF | splash10-0006-0009000000-64ce196904b844e80563 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Positive-QTOF | splash10-0006-0009000000-b218ce495b244b76557b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 40V, Positive-QTOF | splash10-0v00-0369000000-2511b41bc2d7f34a6ac6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Negative-QTOF | splash10-0006-0009000000-c092851bf08ad86bb4d5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Negative-QTOF | splash10-002g-0049000000-72cca8335478dc91539f | 2021-10-21 | Wishart Lab | View Spectrum |
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