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 17:34:28 UTC |
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Update Date | 2022-03-07 02:52:24 UTC |
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HMDB ID | HMDB0030057 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Boviquinone 4 |
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Description | Boviquinone 4 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Boviquinone 4. |
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Structure | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+ |
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Synonyms | Value | Source |
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3-Geranylgeranyl-2,5-dihydroxy-1,4-benzoquinone | HMDB | Bovinone | HMDB |
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Chemical Formula | C26H36O4 |
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Average Molecular Weight | 412.5616 |
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Monoisotopic Molecular Weight | 412.26135964 |
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IUPAC Name | 2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | 28129-52-4 |
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SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O |
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InChI Identifier | InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+ |
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InChI Key | FXIRKSMTDSBFCE-YKBIRWAZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Prenylbenzoquinone
- Quinone
- P-benzoquinone
- Vinylogous acid
- Cyclic ketone
- Ketone
- Enol
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 84 - 85 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.00029 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Boviquinone 4,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C)C(=O)C=C(O)C1=O | 3216.4 | Semi standard non polar | 33892256 | Boviquinone 4,1TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O[Si](C)(C)C)C1=O | 3245.2 | Semi standard non polar | 33892256 | Boviquinone 4,2TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C)C(=O)C=C(O[Si](C)(C)C)C1=O | 3190.9 | Semi standard non polar | 33892256 | Boviquinone 4,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(O)C1=O | 3457.6 | Semi standard non polar | 33892256 | Boviquinone 4,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C1=O | 3465.1 | Semi standard non polar | 33892256 | Boviquinone 4,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C1=O | 3674.6 | Semi 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 - Boviquinone 4 GC-MS (Non-derivatized) - 70eV, Positive | splash10-05mk-5859000000-96e6c0b52ca7258380f6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Boviquinone 4 GC-MS (2 TMS) - 70eV, Positive | splash10-01p6-5539870000-a37b9e8bb919538eaa48 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Boviquinone 4 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 - Boviquinone 4 10V, Positive-QTOF | splash10-03di-0445900000-6ef0c57a9b6b08172053 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 20V, Positive-QTOF | splash10-0kfx-1982000000-133ea92ea9b3d6ecfd0a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 40V, Positive-QTOF | splash10-0159-9774000000-aee0e8a7de7d15a49506 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 10V, Negative-QTOF | splash10-03di-0001900000-ace9e1b664dee9b7ec6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 20V, Negative-QTOF | splash10-03di-2106900000-242a8cc7c23ec7a6c7ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 40V, Negative-QTOF | splash10-02tm-9127000000-87726c2b413e0fac77fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 10V, Positive-QTOF | splash10-03di-2238900000-3e89cd3f2438ca0750f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 20V, Positive-QTOF | splash10-0udi-4954000000-b3a526a97c81d569d438 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 40V, Positive-QTOF | splash10-0pb9-2910000000-b7e9f5802e2bd29c3ccd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 10V, Negative-QTOF | splash10-03di-0000900000-543a02c64ea5ceda17c0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 20V, Negative-QTOF | splash10-0ik9-0916700000-b5f23386dc9cb2225ac7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Boviquinone 4 40V, Negative-QTOF | splash10-004i-2349000000-7c5685f90762b5eec448 | 2021-09-24 | Wishart Lab | View Spectrum |
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