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 15:54:35 UTC |
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Update Date | 2022-03-07 03:17:46 UTC |
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HMDB ID | HMDB0061790 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Santolina triene |
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Description | Santolina triene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Santolina triene is possibly neutral. |
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Structure | InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H16 |
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Average Molecular Weight | 136.238 |
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Monoisotopic Molecular Weight | 136.125200515 |
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IUPAC Name | 3-ethenyl-2,5-dimethylhexa-1,4-diene |
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Traditional Name | 3-ethenyl-2,5-dimethylhexa-1,4-diene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(C=C)C(C)=C |
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InChI Identifier | InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3 |
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InChI Key | ZQGDEJAPCUGBRH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. |
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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 | Branched unsaturated hydrocarbons |
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Direct Parent | Branched unsaturated hydrocarbons |
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Alternative Parents | |
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Substituents | - Branched unsaturated hydrocarbon
- Alkatriene
- Unsaturated aliphatic hydrocarbon
- Olefin
- Acyclic olefin
- 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 - Santolina triene GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9100000000-7de539044e556066c39a | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Santolina triene 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 - Santolina triene 10V, Positive-QTOF | splash10-000i-4900000000-5a0deaf94d5616cb470f | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 20V, Positive-QTOF | splash10-000j-9500000000-7a25ced4653a1f6ec7ed | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 40V, Positive-QTOF | splash10-00l6-9100000000-6b3ca2812baa0be2193b | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 10V, Negative-QTOF | splash10-000i-0900000000-0d7406e25cc24529d415 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 20V, Negative-QTOF | splash10-000i-2900000000-2d9184e9cb8683cc6076 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 40V, Negative-QTOF | splash10-069c-9700000000-cfff8523a8e11b21bc54 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 10V, Negative-QTOF | splash10-000i-0900000000-a013b4ae27f975ab5621 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 20V, Negative-QTOF | splash10-000i-0900000000-bd699057f22705f211f3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 40V, Negative-QTOF | splash10-002f-9100000000-9386710b0a6da14331eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 10V, Positive-QTOF | splash10-052b-9100000000-6188f23b1dc7130349f5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 20V, Positive-QTOF | splash10-002g-9000000000-b126c44d112fb77afa7c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santolina triene 40V, Positive-QTOF | splash10-004i-9000000000-9977c061102a9cece991 | 2021-09-23 | 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 | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 519872 |
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PDB ID | Not Available |
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ChEBI ID | 90018 |
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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 | - Chao LK, Hua KF, Hsu HY, Cheng SS, Liu JY, Chang ST: Study on the antiinflammatory activity of essential oil from leaves of Cinnamomum osmophloeum. J Agric Food Chem. 2005 Sep 7;53(18):7274-8. [PubMed:16131142 ]
- Liu K, Rossi PG, Ferrari B, Berti L, Casanova J, Tomi F: Composition, irregular terpenoids, chemical variability and antibacterial activity of the essential oil from Santolina corsica Jordan et Fourr. Phytochemistry. 2007 Jun;68(12):1698-705. Epub 2007 Jun 4. [PubMed:17544463 ]
- Gnavi G, Bertea CM, Usai M, Maffei ME: Comparative characterization of Santolina insularis chemotypes by essential oil composition, 5S-rRNA-NTS sequencing and EcoRV RFLP-PCR. Phytochemistry. 2010 Jun;71(8-9):930-6. doi: 10.1016/j.phytochem.2010.03.012. Epub 2010 Mar 28. [PubMed:20350730 ]
- Wikipedia [Link]
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