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 20:39:49 UTC |
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Update Date | 2022-03-07 02:54:35 UTC |
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HMDB ID | HMDB0035654 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phytal |
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Description | Phytal belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Thus, phytal is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on Phytal. |
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Structure | CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C=O InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+ |
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Synonyms | Value | Source |
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2-Phyten-1-al | HMDB | 3,7,11,15-Tetramethyl-2-hexadecenal | HMDB | 3,7,11,15-Tetramethylhexadec-2-enal | MeSH | Phytal | MeSH |
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Chemical Formula | C20H38O |
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Average Molecular Weight | 294.5151 |
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Monoisotopic Molecular Weight | 294.292265838 |
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IUPAC Name | (2E)-3,7,11,15-tetramethylhexadec-2-enal |
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Traditional Name | (2E)-3,7,11,15-tetramethylhexadec-2-enal |
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CAS Registry Number | 13754-69-3 |
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SMILES | CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C=O |
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InChI Identifier | InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+ |
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InChI Key | RAFZYSUICBQABU-HMMYKYKNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Fatty aldehyde
- Fatty acyl
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatized |
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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 - Phytal GC-MS (Non-derivatized) - 70eV, Positive | splash10-003f-6940000000-549376df586f3fb55316 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytal 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 - Phytal 10V, Positive-QTOF | splash10-0002-1190000000-4d9a8277dc7b85a609ad | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 20V, Positive-QTOF | splash10-054k-7970000000-41726ac8cd919ceae3f8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 40V, Positive-QTOF | splash10-0aor-9420000000-7bdf69fbf4883cf1a07f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 10V, Negative-QTOF | splash10-0006-0090000000-a41de645961703583170 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 20V, Negative-QTOF | splash10-0006-0090000000-3ec742b880f30c47b8c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 40V, Negative-QTOF | splash10-01td-4390000000-db0a2883c50eccd33252 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 10V, Positive-QTOF | splash10-0002-2390000000-6e99614941e985f77dec | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 20V, Positive-QTOF | splash10-0771-6910000000-c03d819ff7c2f22880f3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 40V, Positive-QTOF | splash10-0a5d-9100000000-c684c4e9169a0d854849 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 10V, Negative-QTOF | splash10-0006-0090000000-6d658432c679383af238 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 20V, Negative-QTOF | splash10-0006-0090000000-97e2cdd2d5d213bd81a0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytal 40V, Negative-QTOF | splash10-002f-2290000000-28f89c02c36b8027ab3a | 2021-09-24 | 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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