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 20:35:30 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035583 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Phenyl-1,3-octadecanedione |
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Description | 1-Phenyl-1,3-octadecanedione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1,3-octadecanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-octadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1,3-octadecanedione. |
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Structure | CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3 |
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Synonyms | Value | Source |
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1-Benzoyl-2-heptadecanone | HMDB |
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Chemical Formula | C24H38O2 |
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Average Molecular Weight | 358.5573 |
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Monoisotopic Molecular Weight | 358.28718046 |
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IUPAC Name | 1-phenyloctadecane-1,3-dione |
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Traditional Name | 1-phenyloctadecane-1,3-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3 |
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InChI Key | BKUAQOCVPRDREL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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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 | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Butyrophenone
- Aryl alkyl ketone
- Benzoyl
- 1,3-diketone
- Benzenoid
- 1,3-dicarbonyl compound
- Monocyclic benzene moiety
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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 | 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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1-Phenyl-1,3-octadecanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C | 2963.3 | Semi standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C | 2866.4 | Standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C | 2921.2 | Semi standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C | 2826.8 | Standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3236.7 | Semi standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3079.7 | Standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3146.5 | Semi standard non polar | 33892256 | 1-Phenyl-1,3-octadecanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3049.3 | 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 - 1-Phenyl-1,3-octadecanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-052b-3940000000-9d773a4db437b1ec5378 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenyl-1,3-octadecanedione 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 - 1-Phenyl-1,3-octadecanedione 10V, Positive-QTOF | splash10-0a4i-0629000000-07658a69ca9b2a7c2f57 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 20V, Positive-QTOF | splash10-0a4i-0920000000-fb09734827c8861e5e75 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 40V, Positive-QTOF | splash10-0a4i-3910000000-c3285f231c70c45dac5e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 10V, Negative-QTOF | splash10-0a4i-0119000000-697d734408f7a8b247a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 20V, Negative-QTOF | splash10-0a4i-2869000000-509a5401b6eaf601339b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 40V, Negative-QTOF | splash10-0kxr-9741000000-97736b48665c37d8253a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 10V, Positive-QTOF | splash10-0a4i-0119000000-75ea448e239a0f9c2d3c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 20V, Positive-QTOF | splash10-0a4i-2913000000-eba44887977b758e4c5f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 40V, Positive-QTOF | splash10-004i-9300000000-3221e61a45525790cd2e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 10V, Negative-QTOF | splash10-0a4i-0209000000-fb42392b004c613b007d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 20V, Negative-QTOF | splash10-0aou-7906000000-eccb2f1f7adfd4539519 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-octadecanedione 40V, Negative-QTOF | splash10-0fbc-9500000000-df8bebc21775bb98d940 | 2021-09-24 | Wishart Lab | View Spectrum |
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