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 21:12:01 UTC |
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Update Date | 2022-03-07 02:54:48 UTC |
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HMDB ID | HMDB0036135 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Epiarmefolin |
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Description | 3-Epiarmefolin belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Based on a literature review a small amount of articles have been published on 3-Epiarmefolin. |
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Structure | CC1=C2C3OC(=O)C(=C)C3CCC2(C)C(O)CC1O InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-11,13,16-17H,1,4-6H2,2-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Molecular Weight | 264.3169 |
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Monoisotopic Molecular Weight | 264.136159128 |
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IUPAC Name | 6,8-dihydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one |
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Traditional Name | 6,8-dihydroxy-5a,9-dimethyl-3-methylidene-3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one |
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CAS Registry Number | 293313-26-5 |
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SMILES | CC1=C2C3OC(=O)C(=C)C3CCC2(C)C(O)CC1O |
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InChI Identifier | InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-11,13,16-17H,1,4-6H2,2-3H3 |
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InChI Key | VRHFGDDYTIJYIX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
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Alternative Parents | |
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Substituents | - Eudesmanolide
- Sesquiterpenoid
- Naphthofuran
- Gamma butyrolactone
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Epiarmefolin,1TMS,isomer #1 | C=C1C(=O)OC2C3=C(C)C(O)CC(O[Si](C)(C)C)C3(C)CCC12 | 2347.0 | Semi standard non polar | 33892256 | 3-Epiarmefolin,1TMS,isomer #2 | C=C1C(=O)OC2C3=C(C)C(O[Si](C)(C)C)CC(O)C3(C)CCC12 | 2337.6 | Semi standard non polar | 33892256 | 3-Epiarmefolin,2TMS,isomer #1 | C=C1C(=O)OC2C3=C(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C3(C)CCC12 | 2348.0 | Semi standard non polar | 33892256 | 3-Epiarmefolin,1TBDMS,isomer #1 | C=C1C(=O)OC2C3=C(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C3(C)CCC12 | 2570.8 | Semi standard non polar | 33892256 | 3-Epiarmefolin,1TBDMS,isomer #2 | C=C1C(=O)OC2C3=C(C)C(O[Si](C)(C)C(C)(C)C)CC(O)C3(C)CCC12 | 2550.9 | Semi standard non polar | 33892256 | 3-Epiarmefolin,2TBDMS,isomer #1 | C=C1C(=O)OC2C3=C(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C3(C)CCC12 | 2775.9 | Semi standard non polar | 33892256 |
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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 - 3-Epiarmefolin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0690000000-17005d7adcee20bf4fd4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Epiarmefolin GC-MS (2 TMS) - 70eV, Positive | splash10-0006-3049000000-2bc517e16e8db5a631e9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Epiarmefolin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Epiarmefolin 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 - 3-Epiarmefolin 10V, Positive-QTOF | splash10-00kb-0190000000-e20f7a1208be5b89484c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 20V, Positive-QTOF | splash10-002b-0980000000-82837585fdddf3c89abf | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 40V, Positive-QTOF | splash10-0ufr-6930000000-d73a01e839d905af078a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 10V, Negative-QTOF | splash10-03di-0090000000-8ac1b80a3ccbc13bd426 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 20V, Negative-QTOF | splash10-0292-0190000000-8d08fc44cd028ffe04eb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 40V, Negative-QTOF | splash10-0uxu-3980000000-41c3d78030e3ddcdb0bf | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 10V, Negative-QTOF | splash10-03di-0090000000-16d43704d08f3756e03a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 20V, Negative-QTOF | splash10-03di-0190000000-eb352fa891343867b00b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 40V, Negative-QTOF | splash10-03di-2490000000-8075882a9dc307380161 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 10V, Positive-QTOF | splash10-014m-0490000000-b3332a2230806b3ea5a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 20V, Positive-QTOF | splash10-00my-0960000000-9df01454210ee4e7e823 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Epiarmefolin 40V, Positive-QTOF | splash10-0076-1910000000-669b7e4d62ef8325bbb4 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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