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 17:46:42 UTC |
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Update Date | 2022-03-07 02:53:11 UTC |
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HMDB ID | HMDB0031941 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8'-Episesaminone |
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Description | 8'-Episesaminone belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. Based on a literature review a significant number of articles have been published on 8'-Episesaminone. |
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Structure | OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2 |
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Synonyms | Not Available |
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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 | [2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol |
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Traditional Name | [2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol |
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CAS Registry Number | Not Available |
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SMILES | OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2 |
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InChI Key | RZIWMSJDPYUACC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. |
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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 | Tetrahydrofuran lignans |
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Direct Parent | 7,9'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,9p-epoxylignan
- Benzodioxole
- Aryl ketone
- Aryl alkyl ketone
- Benzenoid
- Tetrahydrofuran
- Ketone
- Oxacycle
- Acetal
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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 | 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 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 - 8'-Episesaminone GC-MS (Non-derivatized) - 70eV, Positive | splash10-002k-2913000000-31eb935f76e19dbb6659 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8'-Episesaminone GC-MS (1 TMS) - 70eV, Positive | splash10-0002-2920200000-f9691644426e3d95f0f4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8'-Episesaminone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8'-Episesaminone 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 - 8'-Episesaminone 10V, Positive-QTOF | splash10-0uk9-0019000000-631ee4ae0dc73a97ee92 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Positive-QTOF | splash10-0udi-0369000000-1895ab1edb3a719bbd58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Positive-QTOF | splash10-0f9i-2920000000-39ae0d419ecd74919eb5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 10V, Negative-QTOF | splash10-014i-0009000000-a995687145b36699dff1 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Negative-QTOF | splash10-0fy9-0219000000-45c9f7739f4d47f4906b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Negative-QTOF | splash10-024v-1913000000-652b5566f3a172639dd0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 10V, Negative-QTOF | splash10-014i-0009000000-42c4cde28e3e93f3e667 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Negative-QTOF | splash10-0gbi-0109000000-0ff25aa3094417c696f4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Negative-QTOF | splash10-004l-1729000000-c72bf024b6d8499a7a94 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 10V, Positive-QTOF | splash10-0fk9-0109000000-3dfa78b8eb1b7fb553dc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 20V, Positive-QTOF | splash10-0fdk-0839000000-801fab8a6f307d8de82d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8'-Episesaminone 40V, Positive-QTOF | splash10-000i-0934000000-583fe3d4e15f9edfc7e9 | 2021-09-25 | Wishart Lab | View Spectrum |
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