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 18:45:13 UTC |
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Update Date | 2022-03-07 02:53:56 UTC |
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HMDB ID | HMDB0033979 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Hydroxy-2-methylisoflavone |
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Description | 7-Hydroxy-2-methylisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 7-hydroxy-2-methylisoflavone is considered to be a flavonoid. 7-Hydroxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as herbal tea, green tea, red tea, black tea, and herbs and spices. This could make 7-hydroxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2-methylisoflavone. |
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Structure | CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1 InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 |
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Synonyms | Value | Source |
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7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9ci | HMDB | 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one | HMDB |
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Chemical Formula | C16H12O3 |
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Average Molecular Weight | 252.2647 |
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Monoisotopic Molecular Weight | 252.07864425 |
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IUPAC Name | 7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one |
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Traditional Name | 7-hydroxy-2-methyl-3-phenylchromen-4-one |
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CAS Registry Number | 2859-88-3 |
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SMILES | CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 |
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InChI Key | BBCDTCKKROIGAB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflav-2-enes |
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Direct Parent | Isoflavones |
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Alternative Parents | |
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Substituents | - Hydroxyisoflavonoid
- Isoflavone
- Chromone
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | |
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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 - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uki-0290000000-4eb26d24aca0250a1563 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (1 TMS) - 70eV, Positive | splash10-00di-4396000000-e3706b4b4bf685b5b3d2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone 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 - 7-Hydroxy-2-methylisoflavone 10V, Positive-QTOF | splash10-0udi-0090000000-6cc9c03d10d9e05773a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Positive-QTOF | splash10-0udi-0090000000-93e0debb96bc6b7166d5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Positive-QTOF | splash10-000l-3970000000-b73cef2c24642d4d5647 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Negative-QTOF | splash10-0udi-0090000000-9b22a0fedc6a830f4b0b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Negative-QTOF | splash10-0udi-0090000000-348fdfdb29e4084fc1a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Negative-QTOF | splash10-0670-4940000000-5b49db4a7162cdd8dd3d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Positive-QTOF | splash10-0udi-0090000000-8d91e33e4298322ba53d | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Positive-QTOF | splash10-0udi-0090000000-2ff4ff18f1e08338b090 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Positive-QTOF | splash10-00ko-6910000000-91a595f34824e0b31ddd | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Negative-QTOF | splash10-0udi-0090000000-aedd17caff57899b7eff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Negative-QTOF | splash10-0udi-0090000000-aedd17caff57899b7eff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Negative-QTOF | splash10-07ie-0950000000-051563aba2bf4352ef98 | 2021-09-25 | Wishart Lab | View Spectrum |
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