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 20:23:30 UTC |
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Update Date | 2022-03-07 02:54:29 UTC |
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HMDB ID | HMDB0035412 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1(10),11-Eremophiladiene-2,9-dione |
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Description | 1(10),11-Eremophiladiene-2,9-dione belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a small amount of articles have been published on 1(10),11-Eremophiladiene-2,9-dione. |
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Structure | CC1CC(=O)C=C2C(=O)CC(CC12C)C(C)=C InChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O2 |
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Average Molecular Weight | 232.3181 |
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Monoisotopic Molecular Weight | 232.146329884 |
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IUPAC Name | 4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,7-dione |
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Traditional Name | 4a,5-dimethyl-3-(prop-1-en-2-yl)-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(=O)C=C2C(=O)CC(CC12C)C(C)=C |
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InChI Identifier | InChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3 |
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InChI Key | CEDQTRQWBOXWOT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Sesquiterpenoids |
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Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eremophilane sesquiterpenoid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 71 - 72.5 °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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1(10),11-Eremophiladiene-2,9-dione,1TMS,isomer #1 | C=C(C)C1CC(=O)C2=CC(O[Si](C)(C)C)=CC(C)C2(C)C1 | 2036.3 | Semi standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TMS,isomer #1 | C=C(C)C1CC(=O)C2=CC(O[Si](C)(C)C)=CC(C)C2(C)C1 | 1822.3 | Standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TMS,isomer #2 | C=C(C)C1C=C(O[Si](C)(C)C)C2=CC(=O)CC(C)C2(C)C1 | 2032.5 | Semi standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TMS,isomer #2 | C=C(C)C1C=C(O[Si](C)(C)C)C2=CC(=O)CC(C)C2(C)C1 | 1881.0 | Standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,2TMS,isomer #1 | C=C(C)C1C=C(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC(C)C2(C)C1 | 2076.6 | Semi standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,2TMS,isomer #1 | C=C(C)C1C=C(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC(C)C2(C)C1 | 1957.7 | Standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TBDMS,isomer #1 | C=C(C)C1CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C2(C)C1 | 2317.7 | Semi standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TBDMS,isomer #1 | C=C(C)C1CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C2(C)C1 | 2050.0 | Standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TBDMS,isomer #2 | C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2=CC(=O)CC(C)C2(C)C1 | 2296.8 | Semi standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,1TBDMS,isomer #2 | C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2=CC(=O)CC(C)C2(C)C1 | 2086.5 | Standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,2TBDMS,isomer #1 | C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C2(C)C1 | 2554.8 | Semi standard non polar | 33892256 | 1(10),11-Eremophiladiene-2,9-dione,2TBDMS,isomer #1 | C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C2(C)C1 | 2342.0 | 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 - 1(10),11-Eremophiladiene-2,9-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-2930000000-6a544b52c030c6646896 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 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 - 1(10),11-Eremophiladiene-2,9-dione 10V, Positive-QTOF | splash10-001i-0290000000-864b8aa3aa7f8905dd63 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 20V, Positive-QTOF | splash10-00m0-3960000000-f61e547c3e3e3b415c94 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 40V, Positive-QTOF | splash10-014i-9600000000-2aa304d38aa9b2ef51fd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 10V, Negative-QTOF | splash10-001i-0090000000-18f559eebb3889fd82a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 20V, Negative-QTOF | splash10-001i-0090000000-a900567806e9c7da6ced | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 40V, Negative-QTOF | splash10-02tl-3960000000-21cc64dd06c1f7cc8235 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 10V, Positive-QTOF | splash10-001i-0090000000-b2e20fdf59c5262e7fa1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 20V, Positive-QTOF | splash10-00lr-1960000000-a7f4fda04d0a68026ea9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 40V, Positive-QTOF | splash10-00r6-7920000000-937f2c9c1ea69c61488c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 10V, Negative-QTOF | splash10-001i-0090000000-403b175a8d75af9b9dc4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 20V, Negative-QTOF | splash10-001i-0090000000-b84c33fcb6412471e3f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1(10),11-Eremophiladiene-2,9-dione 40V, Negative-QTOF | splash10-00b9-0980000000-1dd74a1e93e6ecb2ffa7 | 2021-09-22 | Wishart Lab | View Spectrum |
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