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 22:51:29 UTC |
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Update Date | 2022-03-07 02:55:25 UTC |
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HMDB ID | HMDB0037605 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one |
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Description | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 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 (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one. |
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Structure | CC(O)C1=CC2(C)C(C)CCCC2CC1=O InChI=1S/C14H22O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-11,15H,4-7H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C14H22O2 |
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Average Molecular Weight | 222.3233 |
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Monoisotopic Molecular Weight | 222.161979948 |
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IUPAC Name | 3-(1-hydroxyethyl)-4a,5-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one |
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Traditional Name | 3-(1-hydroxyethyl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one |
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CAS Registry Number | 348615-40-7 |
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SMILES | CC(O)C1=CC2(C)C(C)CCCC2CC1=O |
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InChI Identifier | InChI=1S/C14H22O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-11,15H,4-7H2,1-3H3 |
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InChI Key | YAQFZWZUAZKHAL-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
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | 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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(10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,1TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC2(C)C(C)CCCC2CC1=O | 1905.4 | Semi standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,1TMS,isomer #2 | CC(O)C1=CC2(C)C(C)CCCC2C=C1O[Si](C)(C)C | 1921.7 | Semi standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,2TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC2(C)C(C)CCCC2C=C1O[Si](C)(C)C | 1947.2 | Semi standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,2TMS,isomer #1 | CC(O[Si](C)(C)C)C1=CC2(C)C(C)CCCC2C=C1O[Si](C)(C)C | 1906.3 | Standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(C)CCCC2CC1=O | 2165.8 | Semi standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,1TBDMS,isomer #2 | CC(O)C1=CC2(C)C(C)CCCC2C=C1O[Si](C)(C)C(C)(C)C | 2157.6 | Semi standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(C)CCCC2C=C1O[Si](C)(C)C(C)(C)C | 2401.2 | Semi standard non polar | 33892256 | (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(C)CCCC2C=C1O[Si](C)(C)C(C)(C)C | 2322.2 | 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 - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0930000000-41592ff1f3ceed0e9a94 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one GC-MS (1 TMS) - 70eV, Positive | splash10-00b9-6390000000-a08b41e5e4895ea6556b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 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 - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 10V, Positive-QTOF | splash10-0ab9-0190000000-226a983c8da16a97b25e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 20V, Positive-QTOF | splash10-0abi-2950000000-f7f2fe74a005fc90bad5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 40V, Positive-QTOF | splash10-0ftu-5900000000-4ca6ab10df9b6634a8cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 10V, Negative-QTOF | splash10-00di-0190000000-0c4c20d02e816763630d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 20V, Negative-QTOF | splash10-00fr-0590000000-3bc98c5ff6a775285378 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 40V, Negative-QTOF | splash10-01tc-3900000000-3274a540855b465506eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 10V, Negative-QTOF | splash10-00di-0090000000-277654a816c7fdb457aa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 20V, Negative-QTOF | splash10-00di-1190000000-c202297897ca3d1b3eab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 40V, Negative-QTOF | splash10-0hfx-2920000000-c9cccabb21e3b7302368 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 10V, Positive-QTOF | splash10-00di-0090000000-7a435785fe23f6a458f1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 20V, Positive-QTOF | splash10-0ab9-0960000000-84930377b62fffa4d469 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one 40V, Positive-QTOF | splash10-0007-9600000000-8eee48bd6c2a7c8e2bfe | 2021-09-24 | Wishart Lab | View Spectrum |
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