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 15:57:07 UTC |
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Update Date | 2022-03-07 03:17:49 UTC |
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HMDB ID | HMDB0061909 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methyl-3-heptene |
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Description | 3-Methyl-3-heptene 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. 3-Methyl-3-heptene is possibly neutral. |
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Structure | InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h7H,4-6H2,1-3H3/b8-7+ |
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Synonyms | Not Available |
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Chemical Formula | C8H16 |
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Average Molecular Weight | 112.2126 |
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Monoisotopic Molecular Weight | 112.125200512 |
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IUPAC Name | (3E)-3-methylhept-3-ene |
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Traditional Name | (3E)-3-methylhept-3-ene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCC)=C(\C)CC |
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InChI Identifier | InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h7H,4-6H2,1-3H3/b8-7+ |
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InChI Key | AAUHUDBDDBJONC-BQYQJAHWSA-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
- Unsaturated aliphatic hydrocarbon
- Olefin
- Alkene
- 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 - 3-Methyl-3-heptene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a7i-9000000000-7259abc0befc2205ce6e | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-3-heptene 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 - 3-Methyl-3-heptene 10V, Positive-QTOF | splash10-03di-1900000000-04218cd6a75346efdb5e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 20V, Positive-QTOF | splash10-03di-8900000000-9764f2b63b8b5c6bf8ef | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 40V, Positive-QTOF | splash10-052f-9000000000-e412f48f392f38acd447 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 10V, Negative-QTOF | splash10-03di-0900000000-78310765cb12367713bb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 20V, Negative-QTOF | splash10-03di-0900000000-29572a0000c2d27f9dad | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 40V, Negative-QTOF | splash10-029t-9200000000-5558214f827666a81698 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 10V, Negative-QTOF | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 20V, Negative-QTOF | splash10-03di-0900000000-bdf633d971c840b8a407 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 40V, Negative-QTOF | splash10-014i-9000000000-9d011afa7fd0863d2551 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 10V, Positive-QTOF | splash10-0536-9000000000-96ea92b2850e74ea32bb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 20V, Positive-QTOF | splash10-0a4l-9000000000-f08bc83f050bf344294f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-heptene 40V, Positive-QTOF | splash10-0a4l-9000000000-21da1a021aecc4985eb8 | 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 | 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 | 5364732 |
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PDB ID | Not Available |
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ChEBI ID | 88857 |
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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 | - Maurizio Foglio, Antonino Suarato, Paolo Masi, Giovanni Franceschi, Giorgio Palamidessi, Luigi Bernardi, U.S. Patent US4077970, issued December, 1975. [Link]
- Roger C. Williamson, James J. Harrison, 'Isomerization of vinylidene olefins.' U.S. Patent US4697040, issued May, 1986. [Link]
- Dariush Davalian, Cheng-I Lin, Edwin F. Ullman, '2-methyl-4-hexene- and 2-methyl-4-heptene-1,2-diol derivatives.' U.S. Patent US5089390, issued February, 1988. [Link]
- Pierre F. Charbardes, Lucette Duhamel, Pierre Duhamel, Jerome Guillemont, Jean-Marie Poirier, 'Intermediates, process for their preparation, and their use for the synthesis of vitamins A and E.' U.S. Patent US5120864, issued November, 1979. [Link]
- Pierre F. Charbardes, Lucette Duhamel, Pierre Duhamel, Jerome Guillemont, Jean-Marie Poirier, 'New intermediates, process for their preparation, and their use for the synthesis of vitamins A and E.' U.S. Patent US5266708, issued May, 1983. [Link]
- Dariush Davalian, Cheng-I Lin, Edwin F. Ullman, '2-methyl-4-hexene-and 3-methyl-5-heptene-1,2-diol derivatives.' U.S. Patent US5401649, issued September, 1988. [Link]
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