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 20:41:22 UTC |
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Update Date | 2022-03-07 02:54:35 UTC |
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HMDB ID | HMDB0035681 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-1-phenyl-1-heneicosanone |
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Description | 3-Hydroxy-1-phenyl-1-heneicosanone 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 3-Hydroxy-1-phenyl-1-heneicosanone. |
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Structure | CCCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1 InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3 |
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Synonyms | Value | Source |
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1-Benzoyl-2-eicosanol | HMDB |
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Chemical Formula | C27H46O2 |
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Average Molecular Weight | 402.6529 |
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Monoisotopic Molecular Weight | 402.349780716 |
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IUPAC Name | 3-hydroxy-1-phenylhenicosan-1-one |
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Traditional Name | 3-hydroxy-1-phenylhenicosan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3 |
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InChI Key | UTLRNQJMWYPIEJ-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 | - Alkyl-phenylketone
- Long chain fatty alcohol
- Butyrophenone
- Phenylketone
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- Monocyclic benzene moiety
- Beta-hydroxy ketone
- Benzenoid
- Secondary alcohol
- Ketone
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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 IndicesUnderivatizedDerivatized |
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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 - 3-Hydroxy-1-phenyl-1-heneicosanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1940000000-246c1497f79e8b0bc43c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-7932000000-96bd627c35cb9fd79709 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 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 - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Positive-QTOF | splash10-0k9i-0629600000-d9ccccd1cdaca3bccedd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Positive-QTOF | splash10-0a4i-0931000000-005f8aa4073299c81132 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Positive-QTOF | splash10-0a4i-3940000000-a218106864dd85231361 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Negative-QTOF | splash10-0udi-0112900000-cc049aeb0793d21e00b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Negative-QTOF | splash10-0gc0-1962400000-b71b891cb978baf99cac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Negative-QTOF | splash10-00or-6960000000-8ad5ede8fa18e59d1576 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Positive-QTOF | splash10-0udi-0122900000-cd087be1ed4fb675fff5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Positive-QTOF | splash10-0kcs-2901100000-4eacb045efeb4918bb9e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Positive-QTOF | splash10-056u-9200000000-0f3331f8bde44d38d1ff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Negative-QTOF | splash10-0udi-0300900000-7c7e17e3634bc6211a6b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Negative-QTOF | splash10-014i-6900300000-5395457ab1981992c1a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Negative-QTOF | splash10-0ufu-9711000000-42794d6c91661f1a0c8b | 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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