Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:45 UTC |
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Update date | 2019-11-26 03:05:12 UTC |
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Primary ID | FDB011658 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (E)-1,11-Tridecadiene-3,5,7,9-tetrayne |
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Description | (E)-1,11-Tridecadiene-3,5,7,9-tetrayne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group (E)-1,11-Tridecadiene-3,5,7,9-tetrayne has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make (e)-1,11-tridecadiene-3,5,7,9-tetrayne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1,11-Tridecadiene-3,5,7,9-tetrayne. |
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CAS Number | 26130-86-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C13H8 |
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IUPAC name | (11Z)-trideca-1,11-dien-3,5,7,9-tetrayne |
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InChI Identifier | InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4- |
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InChI Key | KBEMPFYJJCTZIG-XQRVVYSFSA-N |
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Isomeric SMILES | C\C=C/C#CC#CC#CC#CC=C |
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Average Molecular Weight | 164.2026 |
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Monoisotopic Molecular Weight | 164.062600256 |
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Classification |
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Description | Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Unsaturated hydrocarbons |
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Sub Class | Enynes |
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Direct Parent | Enynes |
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Alternative Parents | |
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Substituents | - Enyne
- Unsaturated aliphatic hydrocarbon
- Olefin
- Acyclic olefin
- Acyclic acetylene
- Acetylene
- 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: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 95.09%; H 4.91% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | (E)-1,11-Tridecadiene-3,5,7,9-tetrayne, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-6900000000-6c5cd3f55299190901a0 | Spectrum | Predicted GC-MS | (E)-1,11-Tridecadiene-3,5,7,9-tetrayne, 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, Negative | splash10-03di-0900000000-717095a5b4b680a95ef0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-883b794de173a66e2e97 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dj-7900000000-9a364f7681d72ac0d46d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-99c70a792acb0208cfaf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-99c9ffa18d22bccbc586 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-022i-1900000000-ed03bdc237de3670ed1d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-dace9c5a69695fc788f7 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-3900000000-248cb1b391788f883d07 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ug0-9500000000-8afd55b939036b0826f6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-6900000000-53b0057f5b2e26d31878 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9200000000-85b8945df8abe9239f06 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9500000000-81311098876f11fd1db9 | 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 | Not Available |
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Pubchem Compound ID | 5322026 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | GXT75-H:GXP81-M |
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EAFUS ID | Not Available |
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Dr. Duke ID | 11E-TRIDECA-1,11-DIENE-3,5,7,9-TETRAYNE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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).
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