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 20:14:21 UTC |
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Update Date | 2022-03-07 02:54:26 UTC |
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HMDB ID | HMDB0035283 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone |
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Description | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 1-(3,5-Dihydroxyphenyl)-2-pentadecanone has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 1-(3,5-dihydroxyphenyl)-2-pentadecanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(3,5-Dihydroxyphenyl)-2-pentadecanone. |
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Structure | CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3 |
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Synonyms | Value | Source |
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5-(2-Oxopentadecyl)-1,3-benzenediol | HMDB |
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Chemical Formula | C21H34O3 |
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Average Molecular Weight | 334.4929 |
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Monoisotopic Molecular Weight | 334.250794954 |
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IUPAC Name | 1-(3,5-dihydroxyphenyl)pentadecan-2-one |
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Traditional Name | 1-(3,5-dihydroxyphenyl)pentadecan-2-one |
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CAS Registry Number | 209901-15-5 |
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SMILES | CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3 |
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InChI Key | GOWOYXJBRFHPCM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Resorcinols |
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Alternative Parents | |
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Substituents | - Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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-(3,5-Dihydroxyphenyl)-2-pentadecanone,1TMS,isomer #1 | CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O[Si](C)(C)C)=C1 | 2880.1 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,1TMS,isomer #2 | CCCCCCCCCCCCCC(=CC1=CC(O)=CC(O)=C1)O[Si](C)(C)C | 3037.3 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,1TMS,isomer #3 | CCCCCCCCCCCCC=C(CC1=CC(O)=CC(O)=C1)O[Si](C)(C)C | 3020.6 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,2TMS,isomer #1 | CCCCCCCCCCCCCC(=O)CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2866.6 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,2TMS,isomer #2 | CCCCCCCCCCCCCC(=CC1=CC(O)=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 3012.3 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,2TMS,isomer #3 | CCCCCCCCCCCCC=C(CC1=CC(O)=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2994.9 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TMS,isomer #1 | CCCCCCCCCCCCCC(=CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2981.9 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TMS,isomer #1 | CCCCCCCCCCCCCC(=CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2903.3 | Standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TMS,isomer #2 | CCCCCCCCCCCCC=C(CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2962.4 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TMS,isomer #2 | CCCCCCCCCCCCC=C(CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2779.1 | Standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3123.8 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCC(=CC1=CC(O)=CC(O)=C1)O[Si](C)(C)C(C)(C)C | 3296.7 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,1TBDMS,isomer #3 | CCCCCCCCCCCCC=C(CC1=CC(O)=CC(O)=C1)O[Si](C)(C)C(C)(C)C | 3277.2 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3381.7 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCC(=CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3520.3 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,2TBDMS,isomer #3 | CCCCCCCCCCCCC=C(CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3490.2 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TBDMS,isomer #1 | CCCCCCCCCCCCCC(=CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3724.2 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TBDMS,isomer #1 | CCCCCCCCCCCCCC(=CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3393.8 | Standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TBDMS,isomer #2 | CCCCCCCCCCCCC=C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3706.4 | Semi standard non polar | 33892256 | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone,3TBDMS,isomer #2 | CCCCCCCCCCCCC=C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3258.4 | 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-(3,5-Dihydroxyphenyl)-2-pentadecanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-2910000000-049a64edc89982cac8cb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone GC-MS (2 TMS) - 70eV, Positive | splash10-02t9-5390100000-2c4681858bd006289fdc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 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-(3,5-Dihydroxyphenyl)-2-pentadecanone 10V, Positive-QTOF | splash10-000i-0119000000-46cda2c528566969e710 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 20V, Positive-QTOF | splash10-0i09-4923000000-2323b78dd7c7ec7e1a39 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 40V, Positive-QTOF | splash10-0006-9710000000-97b19542567bef008924 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 10V, Negative-QTOF | splash10-001i-0109000000-f018a89ad302fd624cc5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 20V, Negative-QTOF | splash10-001i-0629000000-4ebc6d0113a214697ead | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 40V, Negative-QTOF | splash10-05fs-4931000000-91646c23641143f57b17 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 10V, Positive-QTOF | splash10-000i-0109000000-bbcd67234f4a888a96ed | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 20V, Positive-QTOF | splash10-0ay0-4924000000-d2e146f98f78e15ece9b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 40V, Positive-QTOF | splash10-0axu-9800000000-4f7e7582111a7cfb60c8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 10V, Negative-QTOF | splash10-001i-0009000000-3b9bbceb7e7c6cb37f9a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 20V, Negative-QTOF | splash10-00e9-1905000000-4f4de8d1217c6f046db1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 40V, Negative-QTOF | splash10-00dl-6920000000-b68325bfa56a6671d4a7 | 2021-09-24 | Wishart Lab | View Spectrum |
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