Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:25:10 UTC |
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Update Date | 2021-09-26 22:51:52 UTC |
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HMDB ID | HMDB0244246 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,7-Octadiene |
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Description | 1,7-Octadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. Based on a literature review very few articles have been published on 1,7-Octadiene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,7-octadiene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,7-Octadiene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2 |
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Synonyms | Not Available |
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Chemical Formula | C8H14 |
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Average Molecular Weight | 110.2 |
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Monoisotopic Molecular Weight | 110.109550451 |
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IUPAC Name | octa-1,7-diene |
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Traditional Name | 1,7-octadiene |
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CAS Registry Number | Not Available |
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SMILES | C=CCCCCC=C |
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InChI Identifier | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2 |
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InChI Key | XWJBRBSPAODJER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. |
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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 | Olefins |
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Direct Parent | Alkadienes |
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Alternative Parents | |
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Substituents | - Alkadiene
- Unsaturated aliphatic 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 - 1,7-Octadiene GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ko-9000000000-329ddfe409fcaeb58d57 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,7-Octadiene 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 - 1,7-Octadiene 10V, Positive-QTOF | splash10-03di-1900000000-ce30f22f5a0e27cde25a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Positive-QTOF | splash10-03di-5900000000-9c69f5d863fdf42b0d31 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Positive-QTOF | splash10-05mx-9000000000-4a4a680b9706bff17ccd | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 10V, Negative-QTOF | splash10-0a4i-0900000000-66a8d307c8112a6a7278 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Negative-QTOF | splash10-0a4i-0900000000-8f1a34a414b056e99e9a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Negative-QTOF | splash10-0a4l-9500000000-dd5dcdb79424dab37ca8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 10V, Positive-QTOF | splash10-0aou-9000000000-93a09c8ad6cdee74c4bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Positive-QTOF | splash10-0aou-9000000000-a2dde2fce3723914abc6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Positive-QTOF | splash10-066r-9000000000-85c968bf39c0ba37ae0a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 10V, Negative-QTOF | splash10-0a4i-0900000000-145993eaa9732cb5e2ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Negative-QTOF | splash10-0a4i-0900000000-4355a8980679e1c71ed0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Negative-QTOF | splash10-0uxr-9100000000-e2e9b17586317201f895 | 2021-10-12 | 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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Blood | Detected but not Quantified | Not Quantified | Not Specified | 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 | C00010290 |
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Chemspider ID | 18338 |
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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 | 1,7-Octadiene |
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METLIN ID | Not Available |
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PubChem Compound | 19460 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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