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 18:36:21 UTC |
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Update Date | 2022-03-07 02:53:52 UTC |
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HMDB ID | HMDB0033831 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Medicagol |
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Description | Medicagol belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Thus, medicagol is considered to be a flavonoid. Medicagol has been detected, but not quantified in, several different foods, such as breakfast cereal, green tea, pulses, black tea, and teas (Camellia sinensis). This could make medicagol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Medicagol. |
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Structure | OC1=CC2=C(C=C1)C1=C(C3=CC4=C(OCO4)C=C3O1)C(=O)O2 InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2 |
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Synonyms | Value | Source |
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3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9ci | HMDB | 3-Hydroxy-8,9-methylenedioxycoumestan | HMDB | 7-Hydroxy-11,12-methylenedioxycoumestan | HMDB | 7-Hydroxy-5',6'-methylenedioxybenzofurano[3',2':3,4]coumarin | HMDB |
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Chemical Formula | C16H8O6 |
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Average Molecular Weight | 296.2311 |
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Monoisotopic Molecular Weight | 296.032087988 |
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IUPAC Name | 16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one |
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Traditional Name | medicagol |
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CAS Registry Number | 1983-72-8 |
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SMILES | OC1=CC2=C(C=C1)C1=C(C3=CC4=C(OCO4)C=C3O1)C(=O)O2 |
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InChI Identifier | InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2 |
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InChI Key | URMVEUAWRUQHON-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. |
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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 | Coumestans |
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Direct Parent | Coumestans |
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Alternative Parents | |
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Substituents | - Coumestan
- Angular furanocoumarin
- Furanocoumarin
- Coumarin
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Benzofuran
- Furopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Lactone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen 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 - Medicagol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0090000000-a27156413a82b2896b34 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Medicagol GC-MS (1 TMS) - 70eV, Positive | splash10-00di-5239000000-a9c7b2d5e4247055cf19 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Medicagol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Medicagol 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 - Medicagol 10V, Positive-QTOF | splash10-0002-0090000000-9e260f2a78964c96d248 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 20V, Positive-QTOF | splash10-0002-0090000000-f3ea38dbbb02ebbaa19d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 40V, Positive-QTOF | splash10-0uxr-0090000000-66fc3c899f2a8ff81a72 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 10V, Negative-QTOF | splash10-0002-0090000000-07cbe8cbbe681a4d18ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 20V, Negative-QTOF | splash10-0002-0090000000-12c8d5ab4a4d80ea5677 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 40V, Negative-QTOF | splash10-0002-1090000000-b9e2a75b068f0418b327 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 10V, Negative-QTOF | splash10-0002-0090000000-f8e22b439b39dc395389 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 20V, Negative-QTOF | splash10-0002-0090000000-f8e22b439b39dc395389 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 40V, Negative-QTOF | splash10-00kb-0090000000-583929b0bf872bdc92fc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 10V, Positive-QTOF | splash10-0002-0090000000-8ea6aa97400e7e22a923 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 20V, Positive-QTOF | splash10-0002-0090000000-8ea6aa97400e7e22a923 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Medicagol 40V, Positive-QTOF | splash10-0002-0090000000-15c5acd3c3d21df7c434 | 2021-09-25 | Wishart Lab | View Spectrum |
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