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 21:00:19 UTC |
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Update Date | 2022-03-07 02:54:43 UTC |
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HMDB ID | HMDB0035953 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z)-22-Hentriacontene-2,4-dione |
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Description | (Z)-22-Hentriacontene-2,4-dione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom (Z)-22-Hentriacontene-2,4-dione has been detected, but not quantified in, herbs and spices. This could make (Z)-22-hentriacontene-2,4-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-22-Hentriacontene-2,4-dione. |
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Structure | CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10- |
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Synonyms | Not Available |
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Chemical Formula | C31H58O2 |
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Average Molecular Weight | 462.791 |
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Monoisotopic Molecular Weight | 462.4436811 |
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IUPAC Name | (22Z)-hentriacont-22-ene-2,4-dione |
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Traditional Name | (22Z)-hentriacont-22-ene-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(C)=O |
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InChI Identifier | InChI=1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10- |
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InChI Key | PCUWNQVNMSDXMY-KHPPLWFESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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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 | Beta-diketones |
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Alternative Parents | |
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Substituents | - 1,3-diketone
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Not Available |
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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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(Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C | 3651.6 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C | 3444.2 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C | 3614.0 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C | 3389.6 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #3 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C | 3662.9 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #3 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C | 3437.2 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #4 | C=C(CC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C | 3600.7 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TMS,isomer #4 | C=C(CC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C | 3397.1 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TMS,isomer #1 | C=C(C=C(CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3617.3 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TMS,isomer #1 | C=C(C=C(CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3450.2 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C | 3713.5 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C | 3461.8 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TMS,isomer #3 | C=C(CC(=CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3583.5 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TMS,isomer #3 | C=C(CC(=CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3438.0 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C | 3885.1 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C | 3576.3 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C | 3839.2 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C | 3494.1 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #3 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C | 3906.2 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #3 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C | 3565.3 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #4 | C=C(CC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C | 3856.4 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,1TBDMS,isomer #4 | C=C(CC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C | 3519.6 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TBDMS,isomer #1 | C=C(C=C(CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4149.3 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TBDMS,isomer #1 | C=C(C=C(CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3708.7 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4254.3 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3744.9 | Standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TBDMS,isomer #3 | C=C(CC(=CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4090.7 | Semi standard non polar | 33892256 | (Z)-22-Hentriacontene-2,4-dione,2TBDMS,isomer #3 | C=C(CC(=CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3689.7 | 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 - (Z)-22-Hentriacontene-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9421200000-5c672322a363c9716449 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 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 - (Z)-22-Hentriacontene-2,4-dione 10V, Positive-QTOF | splash10-03dj-0000900000-75a14fab06536b5b4c8f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 20V, Positive-QTOF | splash10-0bvr-3317900000-254280728ad10fdd7f94 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 40V, Positive-QTOF | splash10-054o-5459300000-526115141a4516c29cee | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 10V, Negative-QTOF | splash10-03di-0000900000-5a114ee5188e558fb43c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 20V, Negative-QTOF | splash10-03di-4001900000-1a4ae4b8bda448293b16 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 40V, Negative-QTOF | splash10-0a4i-9001200000-ae88b42b310e4d819c6f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 10V, Negative-QTOF | splash10-03di-2000900000-42b8edef5e4f23ad4cf6 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 20V, Negative-QTOF | splash10-0bt9-9000400000-f3145277195c6c2ee311 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 40V, Negative-QTOF | splash10-0a4i-9000000000-35e59dd34fd3a573e35c | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 10V, Positive-QTOF | splash10-03di-1001900000-4b73141c72e67058fafe | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 20V, Positive-QTOF | splash10-01r2-9305500000-c87d77d95b59820f8280 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-22-Hentriacontene-2,4-dione 40V, Positive-QTOF | splash10-0a4l-9100000000-e46dcb7a6b4fb3659290 | 2021-09-25 | Wishart Lab | View Spectrum |
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