Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 16:47:32 UTC |
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Update Date | 2021-09-23 16:47:32 UTC |
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HMDB ID | HMDB0302310 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dehydrofukinone |
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Description | Dehydrofukinone is a member of the class of compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids 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. Dehydrofukinone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dehydrofukinone can be found in burdock, which makes dehydrofukinone a potential biomarker for the consumption of this food product. |
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Structure | C[C@H]1CCCC2=CC(=O)C(C[C@]12C)=C(C)C InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1 |
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Synonyms | Not Available |
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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 | (4aR,5S)-4a,5-dimethyl-3-(propan-2-ylidene)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one |
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Traditional Name | (4aR,5S)-4a,5-dimethyl-3-(propan-2-ylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CCCC2=CC(=O)C(C[C@]12C)=C(C)C |
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InChI Identifier | InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1 |
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InChI Key | DZOKWSREAZGFFC-XHDPSFHLSA-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
- Quinomethane
- O-quinomethane
- 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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Not Available | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 10V, Positive-QTOF | splash10-014i-0390000000-f36fc5c0a5191213f606 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 20V, Positive-QTOF | splash10-016r-3930000000-53e406c6856d2f5bcb1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 40V, Positive-QTOF | splash10-0gbc-9500000000-fba08c301406f6bad58d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 10V, Negative-QTOF | splash10-014i-0090000000-5e842cdb5cbea37ebc2f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 20V, Negative-QTOF | splash10-014i-0290000000-f199693038208b9697ca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 40V, Negative-QTOF | splash10-0ug0-1930000000-be441e88a8971544b561 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 10V, Positive-QTOF | splash10-014i-0290000000-b54e464131fe59c228d0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 20V, Positive-QTOF | splash10-014l-4910000000-2aebfff5738f8ace6709 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 40V, Positive-QTOF | splash10-00kf-9710000000-734f4ecba8cdb64477fe | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 10V, Negative-QTOF | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 20V, Negative-QTOF | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrofukinone 40V, Negative-QTOF | splash10-014i-0930000000-5cc2ec2ece32cc8f36d0 | 2021-10-21 | Wishart Lab | View Spectrum |
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