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 21:54:14 UTC |
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Update Date | 2022-03-07 02:55:02 UTC |
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HMDB ID | HMDB0036734 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione |
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Description | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione, also known as 6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 11,12,13-trinor-1(10)-spirovetivene-2,7-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione. |
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Structure | CC1CC(=O)C=C(C)C11CCC(=O)C1 InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3 |
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Synonyms | Value | Source |
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6,10-Dimethylspiro[4.5]dec-6-ene-2,8-dione | HMDB |
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Chemical Formula | C12H16O2 |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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IUPAC Name | 6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione |
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Traditional Name | 6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione |
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CAS Registry Number | 84413-75-2 |
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SMILES | CC1CC(=O)C=C(C)C11CCC(=O)C1 |
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InChI Identifier | InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3 |
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InChI Key | OGDKSKNHHSXJNA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Organic oxide
- Hydrocarbon derivative
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(=O)C2 | 1804.2 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(=O)C2 | 1708.6 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #2 | CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C)CC2 | 1891.0 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #2 | CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C)CC2 | 1682.5 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #3 | CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C)C2 | 1874.9 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #3 | CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C)C2 | 1678.3 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C)CC2 | 1868.6 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C)CC2 | 1794.6 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C)C2 | 1876.8 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C)C2 | 1826.1 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(=O)C2 | 2019.1 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(=O)C2 | 1943.8 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #2 | CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2 | 2119.8 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #2 | CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2 | 1896.9 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #3 | CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2 | 2116.0 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #3 | CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2 | 1894.5 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2 | 2303.1 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2 | 2205.2 | Standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2 | 2319.7 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2 | 2205.9 | 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 - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fmr-2900000000-55ce4a5c894dfedc21f1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-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 - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Positive-QTOF | splash10-0006-0900000000-2f1931245b29486cab05 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Positive-QTOF | splash10-0036-3900000000-261b40b2958183652d9d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Positive-QTOF | splash10-015c-9500000000-cc96140ceb3a5bba8b4b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Negative-QTOF | splash10-0006-0900000000-b1556e11b7eed53cb2c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Negative-QTOF | splash10-0006-0900000000-ff09e40aca07fcbc463c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Negative-QTOF | splash10-006y-4900000000-4c18480dc5e6c2bb0b8e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Negative-QTOF | splash10-0006-0900000000-8040ddd65d7e4bf2dfd3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Negative-QTOF | splash10-0006-0900000000-fbc7162d9954fd1a3a7a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Negative-QTOF | splash10-0080-0900000000-ae83191bb58629578ce0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Positive-QTOF | splash10-002f-0900000000-918c57809607893b5715 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Positive-QTOF | splash10-0536-3900000000-73b22788c25338266916 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Positive-QTOF | splash10-0f7p-5900000000-61cee9a7731892e406c5 | 2021-09-24 | Wishart Lab | View Spectrum |
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