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 20:14:39 UTC |
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Update Date | 2022-03-07 02:54:27 UTC |
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HMDB ID | HMDB0035287 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Daucol |
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Description | Daucol belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Daucol is found, on average, in the highest concentration within wild carrots (Daucus carota) and carrots (Daucus carota ssp. sativus). Daucol has also been detected, but not quantified in, root vegetables. This could make daucol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Daucol. |
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Structure | CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3 InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3 |
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Synonyms | Value | Source |
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cis-5beta,8beta-Epoxydaucan-9alpha-ol (daucol) | HMDB |
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Chemical Formula | C15H26O2 |
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Average Molecular Weight | 238.3657 |
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Monoisotopic Molecular Weight | 238.193280076 |
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IUPAC Name | 5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0¹,⁵]undecan-7-ol |
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Traditional Name | daucol |
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CAS Registry Number | 887-08-1 |
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SMILES | CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3 |
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InChI Identifier | InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3 |
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InChI Key | VLIUMVVQGMLOJG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | |
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Physical Properties |
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State | Solid |
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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 - Daucol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05bf-9580000000-4a51b339906af58a814b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Daucol GC-MS (1 TMS) - 70eV, Positive | splash10-009y-9180000000-95ab29526ad55cb6ab4e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Daucol 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 - Daucol 10V, Positive-QTOF | splash10-000i-0090000000-97f723519bf7777dbb71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 20V, Positive-QTOF | splash10-000i-3390000000-953a21ac9b78b99d74fa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 40V, Positive-QTOF | splash10-0aor-9010000000-adfaa3d6477993d3d8c1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 10V, Negative-QTOF | splash10-000i-0090000000-46413a452daf73a92524 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 20V, Negative-QTOF | splash10-000i-0090000000-ae3e5796b58c72c5a2da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 40V, Negative-QTOF | splash10-00fu-1970000000-46fb868b86fc591ce3ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 10V, Positive-QTOF | splash10-000i-0090000000-3cb7d737622bf126240e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 20V, Positive-QTOF | splash10-0540-5930000000-c37d6da3b5a83fa520fd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 40V, Positive-QTOF | splash10-0a4u-9310000000-46cf92cd41457f73c420 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 10V, Negative-QTOF | splash10-000i-0090000000-e665f494a7390ebf108d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 20V, Negative-QTOF | splash10-000i-0090000000-e665f494a7390ebf108d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Daucol 40V, Negative-QTOF | splash10-000i-0090000000-b2f7817493dd96d6be60 | 2021-09-22 | Wishart Lab | View Spectrum |
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