Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:07:14 UTC |
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Update Date | 2022-03-07 02:56:16 UTC |
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HMDB ID | HMDB0039615 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Colupone |
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Description | Colupone belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. Colupone has been detected, but not quantified in, alcoholic beverages. This could make colupone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Colupone. |
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Structure | CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3 |
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Synonyms | Value | Source |
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5-Hydroxy-2,2,6,6-tetrakis(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-4-cyclohexene-1,3-dione, 9ci | HMDB |
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Chemical Formula | C30H44O4 |
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Average Molecular Weight | 468.668 |
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Monoisotopic Molecular Weight | 468.323959896 |
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IUPAC Name | 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
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Traditional Name | 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
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CAS Registry Number | 16658-23-4 |
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SMILES | CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O |
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InChI Identifier | InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3 |
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InChI Key | KPPHPIMYCLGAER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | M-benzoquinones |
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Alternative Parents | |
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Substituents | - M-benzoquinone
- Cyclohexenone
- Vinylogous acid
- Enol
- Organic oxide
- Hydrocarbon derivative
- 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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Colupone,1TMS,isomer #1 | CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O | 2930.8 | Semi standard non polar | 33892256 | Colupone,1TMS,isomer #2 | CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | 3022.2 | Semi standard non polar | 33892256 | Colupone,2TMS,isomer #1 | CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O | 2997.7 | Semi standard non polar | 33892256 | Colupone,2TMS,isomer #1 | CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O | 3005.6 | Standard non polar | 33892256 | Colupone,1TBDMS,isomer #1 | CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O | 3169.3 | Semi standard non polar | 33892256 | Colupone,1TBDMS,isomer #2 | CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | 3252.5 | Semi standard non polar | 33892256 | Colupone,2TBDMS,isomer #1 | CC(C)=CCC1(CC=C(C)C)C(=O)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)(CC=C(C)C)C1=O | 3438.9 | Semi standard non polar | 33892256 | Colupone,2TBDMS,isomer #1 | CC(C)=CCC1(CC=C(C)C)C(=O)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)(CC=C(C)C)C1=O | 3366.1 | 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 - Colupone GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9142800000-a5d81f843a69d15862af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Colupone GC-MS (1 TMS) - 70eV, Positive | splash10-004j-9001650000-ba0d141c29fbf06b52db | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Colupone 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 - Colupone 10V, Positive-QTOF | splash10-014i-1100900000-6a75aa17a9502a67d257 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 20V, Positive-QTOF | splash10-0gk9-5201900000-d87249e238911ffd7ed2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 40V, Positive-QTOF | splash10-00kb-9601000000-dbc350ca4762ea8dd92f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 10V, Negative-QTOF | splash10-014i-0001900000-ed84309b22c98a3369c0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 20V, Negative-QTOF | splash10-00kb-3109400000-7f959b94a01462a17a4e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 40V, Negative-QTOF | splash10-0532-9728200000-05145c45d0d320770016 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 10V, Positive-QTOF | splash10-014i-0001900000-2158b7840522954adca2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 20V, Positive-QTOF | splash10-00or-1102900000-a1a8fd93327159f935b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 40V, Positive-QTOF | splash10-0k95-0938200000-6abbe8cdd5b0f3ae9013 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 10V, Negative-QTOF | splash10-014i-0000900000-873e7cf5c69fd6054c8e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 20V, Negative-QTOF | splash10-014j-0104900000-f02e9abdf6a3cf4f2489 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Colupone 40V, Negative-QTOF | splash10-004i-2109000000-651c66545b2de40c73c0 | 2021-09-23 | Wishart Lab | View Spectrum |
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