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 20:01:34 UTC |
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Update Date | 2022-03-07 02:54:21 UTC |
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HMDB ID | HMDB0035082 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one |
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Description | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on (5beta,7beta,10beta)-3,11-Eudesmadien-2-one. |
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Structure | CC(=C)C1CCC2(C)CC(=O)C=C(C)C2C1 InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 |
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Synonyms | Value | Source |
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(5b,7b,10b)-3,11-Eudesmadien-2-one | Generator | (5Β,7β,10β)-3,11-eudesmadien-2-one | Generator | [4AS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone | HMDB |
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Chemical Formula | C15H22O |
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Average Molecular Weight | 218.3346 |
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Monoisotopic Molecular Weight | 218.167065326 |
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IUPAC Name | 4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one |
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Traditional Name | 4,8a-dimethyl-6-(prop-1-en-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
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CAS Registry Number | 86917-80-8 |
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SMILES | CC(=C)C1CCC2(C)CC(=O)C=C(C)C2C1 |
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InChI Identifier | InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 |
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InChI Key | IVZATFCVCDHOLU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane 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 | 38 °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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(5beta,7beta,10beta)-3,11-Eudesmadien-2-one,1TMS,isomer #1 | C=C(C)C1CCC2(C)C=C(O[Si](C)(C)C)C=C(C)C2C1 | 1833.7 | Semi standard non polar | 33892256 | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one,1TMS,isomer #1 | C=C(C)C1CCC2(C)C=C(O[Si](C)(C)C)C=C(C)C2C1 | 1746.0 | Standard non polar | 33892256 | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one,1TBDMS,isomer #1 | C=C(C)C1CCC2(C)C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C2C1 | 2080.2 | Semi standard non polar | 33892256 | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one,1TBDMS,isomer #1 | C=C(C)C1CCC2(C)C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C2C1 | 1974.2 | 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 - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ugr-3920000000-d9d1719c35de58a33590 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-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 - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 10V, Positive-QTOF | splash10-014i-0290000000-90016ec1d04788543762 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 20V, Positive-QTOF | splash10-0gdi-3940000000-c17ad5459cbad82558a7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 40V, Positive-QTOF | splash10-0uyi-9500000000-7f357fee5142140129fb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 10V, Negative-QTOF | splash10-014i-0090000000-678e925b53b29c7e26d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 20V, Negative-QTOF | splash10-014i-0190000000-64293f8cd487c3536b84 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 40V, Negative-QTOF | splash10-0udl-4950000000-f17ef21ce795d549ecda | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 10V, Negative-QTOF | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 20V, Negative-QTOF | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 40V, Negative-QTOF | splash10-014j-0960000000-5c911d31407a4d9e7345 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 10V, Positive-QTOF | splash10-014i-0890000000-a0a6eb8e9184cc01287a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 20V, Positive-QTOF | splash10-00p3-4920000000-b23aafcd4c0a7fb548d0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 40V, Positive-QTOF | splash10-016u-9400000000-3ba1d944cc563014bc7f | 2021-09-25 | Wishart Lab | View Spectrum |
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