Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 11:42:10 UTC |
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Update Date | 2021-09-24 11:42:10 UTC |
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HMDB ID | HMDB0304691 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Humulene-alpha |
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Description | (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene. |
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Structure | [H]\C1=C([H])\C(C)(C)C\C([H])=C(C)/CC\C([H])=C(C)/C1 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10- |
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Synonyms | Value | Source |
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(1E,4E,8E)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene | HMDB | (1E,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-triene | HMDB | (1E,4E,8E)-alpha-Humulene | HMDB | (1E,4E,8E)-Humula-1(11),4,8-triene | HMDB | (e,e,e)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene | HMDB | 2,6,6,9-Tetramethyl-(1E,4E,8E)-1,4,8-cycloundecatriene | HMDB | 2,6,6,9-Tetramethyl-(e,e,e)-1,4,8-cycloundecatriene | HMDB | 2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene | HMDB | 2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene | HMDB | 3,7,10-Humulatriene | HMDB | a-Caryophyllene (obsol.) | HMDB | a-Humulene | HMDB, Generator | alpha -Humulen | HMDB | alpha -Humulene | HMDB | alpha -Humulene (alpha -caryophyllene) | HMDB | alpha -Humulenen | HMDB | alpha-Caryophyllene | HMDB | Humulene | HMDB | alpha-Humulene | MeSH | Α-humulene | Generator |
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Chemical Formula | C15H24 |
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Average Molecular Weight | 204.3511 |
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Monoisotopic Molecular Weight | 204.187800768 |
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IUPAC Name | (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene |
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Traditional Name | humulene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C1=C([H])\C(C)(C)C\C([H])=C(C)/CC\C([H])=C(C)/C1 |
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InChI Identifier | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10- |
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InChI Key | FAMPSKZZVDUYOS-KXWHQPPKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Humulane sesquiterpenoid
- Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 IndicesNot Available |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Humulene-alpha GC-EI-Q (Non-derivatized) | splash10-0006-9300000000-96e2ddad1a99d808b4dd | 2020-07-08 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Humulene-alpha GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0920000000-3e5845e9275b1b3231fa | 2017-09-01 | 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 - Humulene-alpha 10V, Positive-QTOF | splash10-0a4i-0290000000-d1375940e9b7ed7922b4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 20V, Positive-QTOF | splash10-0a4i-2930000000-cdb29a58477970796a70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 40V, Positive-QTOF | splash10-00kr-4900000000-788e8bfc0021846819ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 10V, Negative-QTOF | splash10-0udi-0090000000-8ecbabe7146ad2762752 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 20V, Negative-QTOF | splash10-0udi-0390000000-984bd28446d79854bd71 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 40V, Negative-QTOF | splash10-01ri-1900000000-139cbaab33ea7f90de6c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 20V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 40V, Negative-QTOF | splash10-0079-0920000000-90d0407fa9aa4598cee3 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 10V, Positive-QTOF | splash10-0a4i-0090000000-c084f3d998cc56a199d6 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 20V, Positive-QTOF | splash10-0a4i-0190000000-0612dd5822c06422c9bb | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Humulene-alpha 40V, Positive-QTOF | splash10-0079-0900000000-358d2a7dc14a6841b1df | 2021-10-22 | Wishart Lab | View Spectrum |
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