Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:47 UTC |
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Update date | 2019-11-26 03:11:29 UTC |
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Primary ID | FDB015349 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Safynol |
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Description | Safynol 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 Safynol. |
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CAS Number | 27978-14-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H12O2 |
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IUPAC name | (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
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InChI Identifier | InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+ |
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InChI Key | GVCJUCQUVWZELI-JSQGHLFOSA-N |
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Isomeric SMILES | C\C=C/C#CC#CC#C\C=C\C(O)CO |
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Average Molecular Weight | 200.2332 |
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Monoisotopic Molecular Weight | 200.083729628 |
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Classification |
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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
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Safynol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fuu-4900000000-a51dfde1ff85cad406c9 | Spectrum | Predicted GC-MS | Safynol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kkl-9252000000-3d506817db0fd4ab77c0 | Spectrum | Predicted GC-MS | Safynol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safynol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-1970000000-882003af1fe5160a98c4 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gei-4910000000-d2bf05c236c11b685f1a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-9400000000-2ed265b5ef529125a6db | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-6f57c0a0f449d0114f58 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00l2-1900000000-20a5f97259fb87fe7eda | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9400000000-7c9cfaa35d6dcdef45ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fc0-4930000000-c5ca955a0b949375c080 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ti-9500000000-b7aaea6e79571adccde7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fs-9500000000-8f57475cdc165048dfd4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-c3e441a75b8e88a8b122 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-5900000000-b1f1f06f3e08775713d2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03ds-9600000000-37ce7cc76b26c0abfb0e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C08458 |
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Pubchem Compound ID | 6442707 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36460 |
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CRC / DFC (Dictionary of Food Compounds) ID | JZR33-E:JZR34-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | SAFYNOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001292 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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