| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:28 UTC |
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| Update date | 2019-11-26 03:07:50 UTC |
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| Primary ID | FDB012994 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene |
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| Description | (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene, also known as TMTT, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene is possibly neutral. |
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| CAS Number | 62235-06-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C16H26 |
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| IUPAC name | (3E,7Z)-4,8,12-trimethyltrideca-1,3,7,11-tetraene |
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| InChI Identifier | InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13- |
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| InChI Key | CWLVBFJCJXHUCF-ZAYWLTRMSA-N |
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| Isomeric SMILES | CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C |
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| Average Molecular Weight | 218.3776 |
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| Monoisotopic Molecular Weight | 218.203450832 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Alkatetraene
- Branched unsaturated hydrocarbon
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- 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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| 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 | (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-066r-9820000000-c79be6a712ad045cf2d8 | 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-2790000000-5ee27e3ac784b8a906aa | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-6910000000-53260014ee9ab408c96d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9200000000-af1659b8c9db6df0cc45 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-5110fee5c7c72ae25e30 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-74f46ed232441b5c5aff | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ldi-4920000000-50c86c6cad50346ffc42 | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777057 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 6443227 |
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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 | HMDB34498 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HNR80-O:HNR81-P |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00022165 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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