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 19:53:33 UTC |
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Update Date | 2022-03-07 02:54:17 UTC |
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HMDB ID | HMDB0034958 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (13R,14R)-7-Labdene-13,14,15-triol |
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Description | (13R,14R)-7-Labdene-13,14,15-triol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on (13R,14R)-7-Labdene-13,14,15-triol. |
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Structure | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(O)CO InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H36O3 |
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Average Molecular Weight | 324.498 |
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Monoisotopic Molecular Weight | 324.266445018 |
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IUPAC Name | 5-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol |
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Traditional Name | 5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(O)CO |
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InChI Identifier | InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3 |
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InChI Key | WWUAKADIANYYEA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Labdane diterpenoid
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(13R,14R)-7-Labdene-13,14,15-triol,1TMS,isomer #1 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C)C(O)CO | 2658.2 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,1TMS,isomer #2 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(CO)O[Si](C)(C)C | 2632.8 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,1TMS,isomer #3 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(O)CO[Si](C)(C)C | 2651.0 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,2TMS,isomer #1 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 2668.2 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,2TMS,isomer #2 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 2661.5 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,2TMS,isomer #3 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2667.7 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,3TMS,isomer #1 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2743.3 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,1TBDMS,isomer #1 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO | 2911.9 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,1TBDMS,isomer #2 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(CO)O[Si](C)(C)C(C)(C)C | 2878.8 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,1TBDMS,isomer #3 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(O)CO[Si](C)(C)C(C)(C)C | 2896.3 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,2TBDMS,isomer #1 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 3146.1 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,2TBDMS,isomer #2 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 3138.7 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,2TBDMS,isomer #3 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3140.2 | Semi standard non polar | 33892256 | (13R,14R)-7-Labdene-13,14,15-triol,3TBDMS,isomer #1 | CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3461.4 | 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 - (13R,14R)-7-Labdene-13,14,15-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-9385000000-d68304eb85854c2eac11 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol GC-MS (3 TMS) - 70eV, Positive | splash10-004i-6344490000-8712b4a047aaa358fbc6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (13R,14R)-7-Labdene-13,14,15-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 - (13R,14R)-7-Labdene-13,14,15-triol 10V, Positive-QTOF | splash10-056r-0169000000-4892cec46eac96c3a065 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 20V, Positive-QTOF | splash10-0axr-4492000000-3f99f1b56706bf869f33 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 40V, Positive-QTOF | splash10-0a4j-7791000000-3c751d7e76e2efcdfa11 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 10V, Negative-QTOF | splash10-00di-0029000000-2bd2f8cd5f854a975d6f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 20V, Negative-QTOF | splash10-08fr-4094000000-ccb2345950c88d84735f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 40V, Negative-QTOF | splash10-06re-9160000000-4ffe4dc7f445bd62e198 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 10V, Negative-QTOF | splash10-00di-0009000000-1edcd07a52e6cd03e250 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 20V, Negative-QTOF | splash10-05fr-2039000000-f7c4797df050f72778cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 40V, Negative-QTOF | splash10-0avi-6396000000-3310b857390f7dc959a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 10V, Positive-QTOF | splash10-056r-1369000000-bcccffb1674353f3128a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 20V, Positive-QTOF | splash10-001i-9820000000-0e893ef70a865faa7775 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (13R,14R)-7-Labdene-13,14,15-triol 40V, Positive-QTOF | splash10-05gi-9700000000-f59801164cded8192b7a | 2021-09-22 | Wishart Lab | View Spectrum |
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