Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:54:34 UTC |
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Update Date | 2022-03-07 03:17:46 UTC |
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HMDB ID | HMDB0061789 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-Dimethyl-2,4,6-octatriene |
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Description | 2,6-Dimethyl-2,4,6-octatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 2,6-Dimethyl-2,4,6-octatriene is possibly neutral. |
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Structure | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H16 |
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Average Molecular Weight | 136.234 |
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Monoisotopic Molecular Weight | 136.125200512 |
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IUPAC Name | 2,6-dimethylocta-2,4,6-triene |
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Traditional Name | 2,6-dimethyl-octa-2,4,6-triene |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C=CC=C(C)C |
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InChI Identifier | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3 |
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InChI Key | GQVMHMFBVWSSPF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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 | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05i3-9300000000-6803c5aec9b747123229 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Positive-QTOF | splash10-000i-3900000000-568bf0e6523964538a2c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Positive-QTOF | splash10-00kr-9400000000-95598295eb99b04c65be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Positive-QTOF | splash10-0uxr-9000000000-590049ddc8eb5a35bf5f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Negative-QTOF | splash10-000i-0900000000-a4739c0d05c12a3bc3ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Negative-QTOF | splash10-000i-1900000000-78a25bb797b370a39f8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Negative-QTOF | splash10-014i-9600000000-9928cbbb5fa1200f4f55 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Negative-QTOF | splash10-000i-0900000000-efb2ccdf7ec684be7ec0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Negative-QTOF | splash10-000i-0900000000-d0df8bba9aea5d4ee599 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Negative-QTOF | splash10-014l-9000000000-749e71535a33d75a6938 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Positive-QTOF | splash10-05o0-9200000000-45090ca10e8536a84b92 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Positive-QTOF | splash10-00lr-9000000000-cf1269fdbb188d6bf5a1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Positive-QTOF | splash10-0v00-9000000000-b77b4645d9ce6c95a53d | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB006262 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 12137 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5368821 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Kishimoto K, Matsui K, Ozawa R, Takabayashi J: Volatile C6-aldehydes and Allo-ocimene activate defense genes and induce resistance against Botrytis cinerea in Arabidopsis thaliana. Plant Cell Physiol. 2005 Jul;46(7):1093-102. Epub 2005 May 6. [PubMed:15879447 ]
- UniProt P38418 : Lipoxygenase 2, chloroplastic [Link]
- Hanspeter Pfander, Bruno Traber, 'Process for making metabolites of lycopene.' U.S. Patent US6008417, issued June, 1977. [Link]
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