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 22:02:48 UTC |
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Update Date | 2022-03-07 02:55:05 UTC |
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HMDB ID | HMDB0036866 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Drimene-11,12,14-triol |
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Description | 7-Drimene-11,12,14-triol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 7-Drimene-11,12,14-triol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 7-drimene-11,12,14-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Drimene-11,12,14-triol. |
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Structure | CC1(CO)CCCC2(C)C(CO)C(CO)=CCC12 InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3 |
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Synonyms | Value | Source |
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[1R-(1alpha,4Abeta,5alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-octahydro-5,8a-dimethyl-1,2,5-naphthalenetrimethanol | HMDB |
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Chemical Formula | C15H26O3 |
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Average Molecular Weight | 254.3651 |
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Monoisotopic Molecular Weight | 254.188194698 |
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IUPAC Name | [5,6-bis(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol |
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Traditional Name | [5,6-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methanol |
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CAS Registry Number | 124869-11-0 |
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SMILES | CC1(CO)CCCC2(C)C(CO)C(CO)=CCC12 |
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InChI Identifier | InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3 |
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InChI Key | ZVTXMJUNGOWZRE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Primary alcohols |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 178 - 180 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Drimene-11,12,14-triol,1TMS,isomer #1 | CC1(CO[Si](C)(C)C)CCCC2(C)C(CO)C(CO)=CCC12 | 2206.8 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,1TMS,isomer #2 | CC1(CO)CCCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC12 | 2259.9 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,1TMS,isomer #3 | CC1(CO)CCCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC12 | 2242.8 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,2TMS,isomer #1 | CC1(CO[Si](C)(C)C)CCCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC12 | 2207.0 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,2TMS,isomer #2 | CC1(CO[Si](C)(C)C)CCCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC12 | 2214.4 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,2TMS,isomer #3 | CC1(CO)CCCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC12 | 2248.3 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,3TMS,isomer #1 | CC1(CO[Si](C)(C)C)CCCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC12 | 2232.4 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,1TBDMS,isomer #1 | CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO)C(CO)=CCC12 | 2463.0 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,1TBDMS,isomer #2 | CC1(CO)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC12 | 2499.4 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,1TBDMS,isomer #3 | CC1(CO)CCCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2498.6 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,2TBDMS,isomer #1 | CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC12 | 2679.7 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,2TBDMS,isomer #2 | CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2688.5 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,2TBDMS,isomer #3 | CC1(CO)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2703.9 | Semi standard non polar | 33892256 | 7-Drimene-11,12,14-triol,3TBDMS,isomer #1 | CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC12 | 2925.8 | Semi standard non polar | 33892256 |
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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 - 7-Drimene-11,12,14-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-0590000000-40cbf522baf1d5263ade | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Drimene-11,12,14-triol GC-MS (3 TMS) - 70eV, Positive | splash10-0a4i-2027900000-810db5443ca32a0d25dd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Drimene-11,12,14-triol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Drimene-11,12,14-triol 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 - 7-Drimene-11,12,14-triol 10V, Positive-QTOF | splash10-00kr-0090000000-cb15c4fcfc6a0d8eb8bf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Positive-QTOF | splash10-014r-0290000000-c482572869d2c526c79f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Positive-QTOF | splash10-014l-4930000000-b3693778e00904efd459 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 10V, Negative-QTOF | splash10-0udr-0090000000-162c5d645526068f91ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Negative-QTOF | splash10-0pic-0190000000-383ec742f5c12e011290 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Negative-QTOF | splash10-0006-0950000000-870f78bbeacb176939ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 10V, Positive-QTOF | splash10-0a4i-0090000000-1c4ec648679547ec15d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Positive-QTOF | splash10-0a4i-3980000000-0570c3099ba593249890 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Positive-QTOF | splash10-014l-9510000000-e8430f9293f2b0c0b0ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 10V, Negative-QTOF | splash10-0udi-0090000000-56ef274db8512ba98cf8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 20V, Negative-QTOF | splash10-0uk9-0090000000-5326b7d37eff231d3471 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Drimene-11,12,14-triol 40V, Negative-QTOF | splash10-05fu-0390000000-21bdd8da518c6fdbde19 | 2021-09-22 | Wishart Lab | View Spectrum |
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