Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:00 UTC |
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Update date | 2019-11-26 02:59:40 UTC |
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Primary ID | FDB003902 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Alloocimene I |
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Description | (4E,6E)-2,6-dimethylocta-2,4,6-triene, also known as trans,trans-allo-ocimene or (4E,6E)-allo-ocimene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on (4E,6E)-2,6-dimethylocta-2,4,6-triene. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H16 |
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IUPAC name | (4E,6E)-2,6-dimethylocta-2,4,6-triene |
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InChI Identifier | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ |
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InChI Key | GQVMHMFBVWSSPF-SOYUKNQTSA-N |
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Isomeric SMILES | [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C |
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Average Molecular Weight | 136.238 |
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Monoisotopic Molecular Weight | 136.125200515 |
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Classification |
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Description | Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes 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 | Monoterpenoids |
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Direct Parent | Acyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Alkatriene
- 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 | |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-000i-3900000000-568bf0e6523964538a2c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9400000000-95598295eb99b04c65be | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9000000000-590049ddc8eb5a35bf5f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-a4739c0d05c12a3bc3ab | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-78a25bb797b370a39f8f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9600000000-9928cbbb5fa1200f4f55 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05o1-9100000000-7bb8a88b84962d9d65d2 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ru-9000000000-fb5482adb5e596aed4b4 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-9000000000-2a5769cf46fb35563629 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-56613e6393601de76023 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2900000000-d5d6098c6f939781852f | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-7f87da1be5a85550a434 | 2021-10-21 | 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 | Not Available |
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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 | ALLOOCIMENE-I |
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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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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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