Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:16:50 UTC |
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Update Date | 2022-03-07 02:56:00 UTC |
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HMDB ID | HMDB0038932 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Justisolin |
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Description | Sesaminol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Sesaminol is found, on average, in the highest concentration within sesames (Sesamum orientale). Sesaminol has also been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and flaxseeds (Linum usitatissimum). This could make sesaminol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sesaminol. |
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Structure | OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2 |
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Synonyms | Value | Source |
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2-(2-Hydroxy-3,4-methylenedioxyphenyl)-6-(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo[3.3.0]octane | HMDB | 2-Hydroxy-3',4':4,5-bis(methylenedioxy)-7,9':7',9-diepoxylignan | HMDB | Sesaminol | HMDB |
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Chemical Formula | C20H18O7 |
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Average Molecular Weight | 370.3527 |
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Monoisotopic Molecular Weight | 370.10525293 |
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IUPAC Name | 6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol |
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Traditional Name | 6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol |
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CAS Registry Number | 74061-79-3 |
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SMILES | OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2 |
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InChI Key | KQRXQIPRDKVZPW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Not Available |
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Direct Parent | Furanoid lignans |
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Alternative Parents | |
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Substituents | - Furanoid lignan
- Furofuran lignan skeleton
- Benzodioxole
- Furofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Tetrahydrofuran
- Acetal
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 146 - 148 °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 - Justisolin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0frm-1954000000-5fcbb536cbead076611f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Justisolin GC-MS (1 TMS) - 70eV, Positive | splash10-0ir3-4890600000-92e3f530236adc672dbd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Justisolin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Justisolin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Justisolin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Justisolin 10V, Positive-QTOF | splash10-00di-0019000000-2c37aa963049d18ab734 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 20V, Positive-QTOF | splash10-00dl-0079000000-c5b0e05de43e303abfdc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 40V, Positive-QTOF | splash10-0udr-5900000000-5a2dd6675757c9a9de36 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 10V, Negative-QTOF | splash10-014i-0109000000-4f4815af4313870d5606 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 20V, Negative-QTOF | splash10-014r-0229000000-e09d79107ba70aa0d0a2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 40V, Negative-QTOF | splash10-000j-3902000000-519b92370118356df68b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 10V, Negative-QTOF | splash10-014i-0009000000-9e0ce1bd7a0d0b2c428c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 20V, Negative-QTOF | splash10-014i-0009000000-0ab184238febcc326223 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 40V, Negative-QTOF | splash10-0udr-1249000000-8d2c364f3efc794f63e6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 10V, Positive-QTOF | splash10-00di-0039000000-4fdccb50995a034f3a2d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 20V, Positive-QTOF | splash10-00di-0229000000-8353f810427a470d5a44 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Justisolin 40V, Positive-QTOF | splash10-0udu-0649000000-0ba0b7d9f5c4bab05cf0 | 2021-09-24 | Wishart Lab | View Spectrum |
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