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 19:35:51 UTC |
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Update Date | 2022-03-07 02:54:12 UTC |
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HMDB ID | HMDB0034696 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Artemin |
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Description | Artemin 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 Artemin. |
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Structure | CC1C2CCC3(C)C(O)CCC(=C)C3(O)C2OC1=O InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3 |
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Synonyms | Value | Source |
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(11a)-1b,5a-Dihydroxy-4(15)-eudesmen-12,6a-olide | HMDB | 11S-Artemin | HMDB | Artemin (sesquiterpene) | HMDB | Artemine | HMDB | [3S-(3alpha,3Aalpha,5abeta,6beta,9aalpha,9bbeta)]-decahydro-6,9a-dihydroxy-3,5a-dimethyl-9-methylenenaphtho[1,2-b]furan-2(3H)-one | HMDB |
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Chemical Formula | C15H22O4 |
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Average Molecular Weight | 266.3328 |
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Monoisotopic Molecular Weight | 266.151809192 |
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IUPAC Name | 6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-dodecahydronaphtho[1,2-b]furan-2-one |
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Traditional Name | 6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-octahydronaphtho[1,2-b]furan-2-one |
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CAS Registry Number | 22149-38-8 |
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SMILES | CC1C2CCC3(C)C(O)CCC(=C)C3(O)C2OC1=O |
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InChI Identifier | InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3 |
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InChI Key | CJLHTKGWEUGORV-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
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 238 - 240 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Artemin,1TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12O | 2183.8 | Semi standard non polar | 33892256 | Artemin,1TMS,isomer #2 | C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O[Si](C)(C)C | 2160.7 | Semi standard non polar | 33892256 | Artemin,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12O[Si](C)(C)C | 2211.7 | Semi standard non polar | 33892256 | Artemin,1TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12O | 2424.4 | Semi standard non polar | 33892256 | Artemin,1TBDMS,isomer #2 | C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O[Si](C)(C)C(C)(C)C | 2392.2 | Semi standard non polar | 33892256 | Artemin,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12O[Si](C)(C)C(C)(C)C | 2661.6 | 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 - Artemin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0059-9650000000-16efc7980b6d321f3137 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artemin GC-MS (2 TMS) - 70eV, Positive | splash10-0h5b-4049000000-642d53299ed593e51f7a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artemin 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 - Artemin 10V, Positive-QTOF | splash10-00kb-0190000000-f39a7130f62663d95986 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 20V, Positive-QTOF | splash10-00mk-1690000000-4598e601c32d9d1d3852 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 40V, Positive-QTOF | splash10-0udi-9630000000-64bd6cf8d4ab2804ea6f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 10V, Positive-QTOF | splash10-00kb-0190000000-f39a7130f62663d95986 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 20V, Positive-QTOF | splash10-00mk-1690000000-4598e601c32d9d1d3852 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 40V, Positive-QTOF | splash10-0udi-9630000000-64bd6cf8d4ab2804ea6f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 10V, Negative-QTOF | splash10-014i-0090000000-964bcdc08417e3c911b7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 20V, Negative-QTOF | splash10-01ba-0190000000-4c37f6737deb67979bb9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 40V, Negative-QTOF | splash10-0pb9-8690000000-052bff7a86544feb6dac | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 10V, Negative-QTOF | splash10-014i-0090000000-964bcdc08417e3c911b7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 20V, Negative-QTOF | splash10-01ba-0190000000-4c37f6737deb67979bb9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 40V, Negative-QTOF | splash10-0pb9-8690000000-052bff7a86544feb6dac | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 10V, Positive-QTOF | splash10-014i-0090000000-89d186dc0f92ac2f3456 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 20V, Positive-QTOF | splash10-014r-1290000000-a99bd400133d437cfe1c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 40V, Positive-QTOF | splash10-00r6-3900000000-39b18cf131ca897eb962 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 10V, Negative-QTOF | splash10-014i-0090000000-c6cc318d73093d112373 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 20V, Negative-QTOF | splash10-014i-0190000000-17490cbc6dbafdd009ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artemin 40V, Negative-QTOF | splash10-0hgw-0930000000-55b853673500622b5bac | 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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