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 21:56:52 UTC |
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Update Date | 2022-03-07 02:55:03 UTC |
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HMDB ID | HMDB0036773 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tavulin |
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Description | Tavulin belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Based on a literature review a small amount of articles have been published on Tavulin. |
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Structure | C\C1=C/C(O)C2C(OC(=O)C2=C)\C=C(C)\C(O)CC1 InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+ |
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Synonyms | Value | Source |
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Tabulin | HMDB | Tatridin a | HMDB |
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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 | 4,9-dihydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one |
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Traditional Name | 4,9-dihydroxy-6,10-dimethyl-3-methylidene-3aH,4H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one |
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CAS Registry Number | 71030-09-6 |
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SMILES | C\C1=C/C(O)C2C(OC(=O)C2=C)\C=C(C)\C(O)CC1 |
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InChI Identifier | InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+ |
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InChI Key | YMNZWKHEJQGPIA-CDJQDVQCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
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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 | Germacranolides and derivatives |
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Alternative Parents | |
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Substituents | - Germacranolide
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 160 - 161 °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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Tavulin,1TMS,isomer #1 | C=C1C(=O)OC2/C=C(\C)C(O)CC/C(C)=C/C(O[Si](C)(C)C)C12 | 2315.8 | Semi standard non polar | 33892256 | Tavulin,1TMS,isomer #2 | C=C1C(=O)OC2/C=C(\C)C(O[Si](C)(C)C)CC/C(C)=C/C(O)C12 | 2311.9 | Semi standard non polar | 33892256 | Tavulin,2TMS,isomer #1 | C=C1C(=O)OC2/C=C(\C)C(O[Si](C)(C)C)CC/C(C)=C/C(O[Si](C)(C)C)C12 | 2328.3 | Semi standard non polar | 33892256 | Tavulin,1TBDMS,isomer #1 | C=C1C(=O)OC2/C=C(\C)C(O)CC/C(C)=C/C(O[Si](C)(C)C(C)(C)C)C12 | 2536.5 | Semi standard non polar | 33892256 | Tavulin,1TBDMS,isomer #2 | C=C1C(=O)OC2/C=C(\C)C(O[Si](C)(C)C(C)(C)C)CC/C(C)=C/C(O)C12 | 2523.5 | Semi standard non polar | 33892256 | Tavulin,2TBDMS,isomer #1 | C=C1C(=O)OC2/C=C(\C)C(O[Si](C)(C)C(C)(C)C)CC/C(C)=C/C(O[Si](C)(C)C(C)(C)C)C12 | 2754.1 | 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 - Tavulin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fb9-9380000000-448647b9dbb892e9f2e6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tavulin GC-MS (2 TMS) - 70eV, Positive | splash10-00bc-8009000000-a7ea6e8c1f4d6814ca95 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tavulin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tavulin 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 - Tavulin 10V, Positive-QTOF | splash10-00kb-0190000000-7b5074e123efc5f507f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 20V, Positive-QTOF | splash10-004j-0590000000-9da50f35ad323dcfee9b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 40V, Positive-QTOF | splash10-0fvl-9730000000-385cfb57b0f85dcc2fd1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 10V, Negative-QTOF | splash10-03di-0090000000-0dee158665e3b69633e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 20V, Negative-QTOF | splash10-0292-0090000000-939f3116c3dfcff2e1ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 40V, Negative-QTOF | splash10-014r-9420000000-1867dead4c303d96174a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 10V, Positive-QTOF | splash10-00kb-0090000000-2b27f926600170cc11ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 20V, Positive-QTOF | splash10-004j-0090000000-e3da8bf4aa425f6cccf5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 40V, Positive-QTOF | splash10-004i-0290000000-75c3dd05035115c932ce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 10V, Negative-QTOF | splash10-03di-0090000000-7dcdfe4b0d677baa733e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 20V, Negative-QTOF | splash10-01ot-0090000000-b5ed35e47169ab559389 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tavulin 40V, Negative-QTOF | splash10-004l-0490000000-cfe622fab0199b9153d1 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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