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 20:41:15 UTC |
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Update Date | 2022-03-07 02:54:35 UTC |
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HMDB ID | HMDB0035679 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Hydroxy-1-phenyl-3-octadecanone |
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Description | 1-Hydroxy-1-phenyl-3-octadecanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 1-Hydroxy-1-phenyl-3-octadecanone. |
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Structure | CCCCCCCCCCCCCCCC(=O)CC(O)C1=CC=CC=C1 InChI=1S/C24H40O2/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/h14-16,18-19,24,26H,2-13,17,20-21H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H40O2 |
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Average Molecular Weight | 360.5732 |
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Monoisotopic Molecular Weight | 360.302830524 |
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IUPAC Name | 1-hydroxy-1-phenyloctadecan-3-one |
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Traditional Name | 1-hydroxy-1-phenyloctadecan-3-one |
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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/C24H40O2/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/h14-16,18-19,24,26H,2-13,17,20-21H2,1H3 |
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InChI Key | XVDDTGFGTWMISV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Benzenoid
- Beta-hydroxy ketone
- Monocyclic benzene moiety
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
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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-Hydroxy-1-phenyl-3-octadecanone,1TMS,isomer #1 | CCCCCCCCCCCCCCCC(=O)CC(O[Si](C)(C)C)C1=CC=CC=C1 | 2789.8 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCC(=CC(O)C1=CC=CC=C1)O[Si](C)(C)C | 2901.0 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,1TMS,isomer #3 | CCCCCCCCCCCCCCC=C(CC(O)C1=CC=CC=C1)O[Si](C)(C)C | 2905.2 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(O[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C | 2868.5 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(O[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C | 2786.6 | Standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(O[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C | 2838.6 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(O[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C | 2765.4 | Standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 3032.0 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCC(=CC(O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3161.5 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,1TBDMS,isomer #3 | CCCCCCCCCCCCCCC=C(CC(O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3149.8 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3407.1 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3095.4 | Standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3324.7 | Semi standard non polar | 33892256 | 1-Hydroxy-1-phenyl-3-octadecanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3074.2 | 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-Hydroxy-1-phenyl-3-octadecanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1920000000-26cbf7ed751fa30a5a88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone GC-MS (1 TMS) - 70eV, Positive | splash10-004i-4931100000-be8b19f8d50387688d65 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 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-Hydroxy-1-phenyl-3-octadecanone 10V, Positive-QTOF | splash10-01ox-0219000000-90f77bfecc1eb45e6ddb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 20V, Positive-QTOF | splash10-0a4r-2942000000-a7d82c4a646ea730851d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 40V, Positive-QTOF | splash10-0a4l-5950000000-d30cfe0aecb8af0ac538 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 10V, Negative-QTOF | splash10-0a4i-0129000000-48773a298a09c4e21937 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 20V, Negative-QTOF | splash10-0pb9-4897000000-90f831d2bbb80f392e71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 40V, Negative-QTOF | splash10-0a6r-9440000000-8733b15db758a4b4e2d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 10V, Negative-QTOF | splash10-0a4i-0209000000-8500cd672d61003ad879 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 20V, Negative-QTOF | splash10-0a4i-4529000000-ac460b1329a2039302a1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 40V, Negative-QTOF | splash10-0udi-5900000000-df9fbbdbae96f8f461a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 10V, Positive-QTOF | splash10-03di-1119000000-5c109ededf596d84e702 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 20V, Positive-QTOF | splash10-005a-5913000000-0d2c38a824ce33fee257 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-1-phenyl-3-octadecanone 40V, Positive-QTOF | splash10-0a7l-9400000000-02c164cb382c1e800d75 | 2021-09-22 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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