| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:07 UTC |
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| Update date | 2019-11-26 02:59:52 UTC |
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| Primary ID | FDB004173 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Trideca-1,3,5-trien-7,9,11-triyn |
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| Description | (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne is found, on average, in the highest concentration within mugworts (Artemisia vulgaris) (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne has also been detected, but not quantified in, safflowers (Carthamus tinctorius). This could make (3E,5Z)-1,3,5-tridecatriene-7,9,11-triyne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne. |
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| CAS Number | 126381-91-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (E,E)-1,3,5-Tridecatriene-7,9,11-triyne | biospider | | 7-Chloro-2,4-quinolinedicarboxylic acid | biospider | | 7-chloroquinoline-2,4-dicarboxylic Acid | biospider |
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| Predicted Properties | |
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| Chemical Formula | C13H10 |
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| IUPAC name | (3E,5E)-trideca-1,3,5-trien-7,9,11-triyne |
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| InChI Identifier | InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+ |
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| InChI Key | AJWRNFIZKHPOHC-JEGFTUTRSA-N |
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| Isomeric SMILES | CC#CC#CC#C\C=C\C=C\C=C |
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| Average Molecular Weight | 166.2185 |
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| Monoisotopic Molecular Weight | 166.07825032 |
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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 | Biological location: Source: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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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 | Not Available | |
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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 | Trideca-1,3,5-trien-7,9,11-triyn, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-5900000000-0ee64df4c6b05966e5d4 | Spectrum | | Predicted GC-MS | Trideca-1,3,5-trien-7,9,11-triyn, 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 | splash10-014i-1900000000-b438c29f7769f22f9152 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-5900000000-3adabf34ff05ba1f12f2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9200000000-17650d5d688708d7d4d8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-2266a765b43371823aad | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-d764ff14d0c9a08fe78b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kb-9800000000-3aacac7259dd69c874c3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014l-9800000000-fb049488771ccac04251 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002o-9100000000-f6725d752e274b50ddda | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-f6cc5b88b37c3f0d4a77 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-efb20e965011221811a3 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-0b916ad49a7bba0d083d | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-5900000000-6d1ff08c0f3431f2459a | 2021-09-25 | 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 | 5322029 |
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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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | TRIDECA-1,3,5-TRIENE-7,9,11-TRIYNE |
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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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