Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:48:39 UTC |
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Update Date | 2023-02-21 17:21:46 UTC |
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HMDB ID | HMDB0032238 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol |
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Description | (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol. |
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Structure | InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+ |
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Synonyms | Value | Source |
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(3E)-4,8-Dimethyl-3,7-nonadien-2-ol | HMDB | 4,8-Dimethyl-3,7-nonadien-2-ol | HMDB | 4,8-Dimethylnona-3,7-dien-2-ol | HMDB |
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Chemical Formula | C11H20O |
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Average Molecular Weight | 168.2759 |
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Monoisotopic Molecular Weight | 168.151415262 |
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IUPAC Name | (3E)-4,8-dimethylnona-3,7-dien-2-ol |
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Traditional Name | (3E)-4,8-dimethylnona-3,7-dien-2-ol |
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CAS Registry Number | 67845-50-5 |
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SMILES | CC(O)\C=C(/C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+ |
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InChI Key | NYPOJSCNHYUZRG-CSKARUKUSA-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
- Fatty alcohol
- Fatty acyl
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 IndicesUnderivatizedDerivatized |
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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 - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-066r-9500000000-4680c3ec77feca066039 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00vi-9420000000-df03d8e09ba148998408 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 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 - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Positive-QTOF | splash10-0udi-1900000000-fae1cf1853f7f415417c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Positive-QTOF | splash10-0uxr-6900000000-dadb39c962f087137809 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Positive-QTOF | splash10-014i-9200000000-82da78743d1bac051a63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Negative-QTOF | splash10-014i-0900000000-a8d35312a88c30c76748 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Negative-QTOF | splash10-014j-0900000000-5e2b35668c4cc40101c6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Negative-QTOF | splash10-0a4i-7900000000-d77555255b4b9de6634c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Positive-QTOF | splash10-02ta-9400000000-35e1253a9b0409135507 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Positive-QTOF | splash10-00lr-9000000000-30dd1ea1a52f39341753 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Positive-QTOF | splash10-0006-9000000000-4f4c857f2f050d197fa5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Negative-QTOF | splash10-01b9-0900000000-063a67f1af710b832bc7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Negative-QTOF | splash10-00xr-0900000000-199c1d4c40eabe74a7eb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Negative-QTOF | splash10-06vi-9300000000-c38d77fd3355dadc2989 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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