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 21:04:38 UTC |
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Update Date | 2022-03-07 02:54:44 UTC |
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HMDB ID | HMDB0036012 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone |
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Description | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone. |
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Structure | CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H44O2 |
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Average Molecular Weight | 400.6371 |
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Monoisotopic Molecular Weight | 400.334130652 |
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IUPAC Name | 3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one |
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Traditional Name | 3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3 |
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InChI Key | AXAAMKAGJNUYDB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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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 | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- 1,3-diketone
- 1,3-dicarbonyl compound
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C | 2740.9 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C | 2677.3 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #2 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C)=C(C)C | 2769.1 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #2 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C)=C(C)C | 2741.4 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(=O)C(C)C | 2703.3 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(=O)C(C)C | 2601.9 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #4 | CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 2707.2 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #4 | CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 2646.1 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C | 2732.9 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C | 2744.4 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #2 | CC(C)=CCCC1(C)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 2807.6 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #2 | CC(C)=CCCC1(C)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 2774.4 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)=C(C)C | 2812.1 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)=C(C)C | 2736.0 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C | 2985.4 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C | 2898.1 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #2 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C | 3013.6 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #2 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C | 2973.8 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C(C)C | 2944.0 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C(C)C | 2783.5 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #4 | CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 2951.3 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #4 | CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 2869.3 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C | 3196.2 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #1 | CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C | 3097.3 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #2 | CC(C)=CCCC1(C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 3253.9 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #2 | CC(C)=CCCC1(C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C | 3147.4 | Standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C | 3275.7 | Semi standard non polar | 33892256 | 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #3 | CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C | 3063.5 | 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 - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a59-4109000000-1d55bcd0f7c1bea4a6af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 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 - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Positive-QTOF | splash10-0zmi-2009400000-bf1e8e43709c03964166 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Positive-QTOF | splash10-00di-8009000000-2b78cb9273799d56d23f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Positive-QTOF | splash10-00di-9012000000-aac68635402f79c68528 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Negative-QTOF | splash10-0002-0009000000-6ef24ee4feceeebffcf1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Negative-QTOF | splash10-0002-1009000000-b6f8f2a625d683c08e24 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Negative-QTOF | splash10-08fu-2139000000-c41051d76968db2d706e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Negative-QTOF | splash10-0002-0009000000-dc23ba87137530d83f68 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Negative-QTOF | splash10-0002-0009000000-fe022f1640f73e0451df | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Negative-QTOF | splash10-08mi-0094000000-364271e80bcbe989ff8c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Positive-QTOF | splash10-0f6t-0069400000-d6d75422b3e84ce15d35 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Positive-QTOF | splash10-0lyk-1095000000-051e6dae7b867e75a743 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Positive-QTOF | splash10-0006-9061000000-05baa11a0403ac6052d5 | 2021-09-24 | Wishart Lab | View Spectrum |
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