Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:01:39 UTC |
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Update Date | 2023-02-21 17:26:42 UTC |
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HMDB ID | HMDB0038692 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-Methyl-2-methylene-6-octene-1,3,8-triol |
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Description | 6-Methyl-2-methylene-6-octene-1,3,8-triol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 6-Methyl-2-methylene-6-octene-1,3,8-triol. |
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Structure | InChI=1S/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5- |
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Synonyms | Not Available |
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Chemical Formula | C10H18O3 |
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Average Molecular Weight | 186.2481 |
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Monoisotopic Molecular Weight | 186.125594442 |
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IUPAC Name | (6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol |
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Traditional Name | (6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol |
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CAS Registry Number | 139051-31-3 |
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SMILES | C\C(CCC(O)C(=C)CO)=C\CO |
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InChI Identifier | InChI=1S/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5- |
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InChI Key | KSMRZTSAPKWVGY-YVMONPNESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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 | 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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6-Methyl-2-methylene-6-octene-1,3,8-triol,1TMS,isomer #1 | C=C(CO)C(CC/C(C)=C\CO)O[Si](C)(C)C | 1624.3 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,1TMS,isomer #2 | C=C(CO[Si](C)(C)C)C(O)CC/C(C)=C\CO | 1643.0 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,1TMS,isomer #3 | C=C(CO)C(O)CC/C(C)=C\CO[Si](C)(C)C | 1712.3 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,2TMS,isomer #1 | C=C(CO[Si](C)(C)C)C(CC/C(C)=C\CO)O[Si](C)(C)C | 1682.2 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,2TMS,isomer #2 | C=C(CO)C(CC/C(C)=C\CO[Si](C)(C)C)O[Si](C)(C)C | 1733.4 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,2TMS,isomer #3 | C=C(CO[Si](C)(C)C)C(O)CC/C(C)=C\CO[Si](C)(C)C | 1763.5 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,3TMS,isomer #1 | C=C(CO[Si](C)(C)C)C(CC/C(C)=C\CO[Si](C)(C)C)O[Si](C)(C)C | 1767.8 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,1TBDMS,isomer #1 | C=C(CO)C(CC/C(C)=C\CO)O[Si](C)(C)C(C)(C)C | 1855.5 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,1TBDMS,isomer #2 | C=C(CO[Si](C)(C)C(C)(C)C)C(O)CC/C(C)=C\CO | 1859.2 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,1TBDMS,isomer #3 | C=C(CO)C(O)CC/C(C)=C\CO[Si](C)(C)C(C)(C)C | 1920.2 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,2TBDMS,isomer #1 | C=C(CO[Si](C)(C)C(C)(C)C)C(CC/C(C)=C\CO)O[Si](C)(C)C(C)(C)C | 2126.9 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,2TBDMS,isomer #2 | C=C(CO)C(CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2174.8 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,2TBDMS,isomer #3 | C=C(CO[Si](C)(C)C(C)(C)C)C(O)CC/C(C)=C\CO[Si](C)(C)C(C)(C)C | 2178.5 | Semi standard non polar | 33892256 | 6-Methyl-2-methylene-6-octene-1,3,8-triol,3TBDMS,isomer #1 | C=C(CO[Si](C)(C)C(C)(C)C)C(CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2410.7 | 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 - 6-Methyl-2-methylene-6-octene-1,3,8-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-066r-9400000000-f6413cf659ade41f7fdc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol GC-MS (3 TMS) - 70eV, Positive | splash10-002r-6349000000-67ab4cff2424bdab7f69 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-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 - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Positive-QTOF | splash10-0gb9-0900000000-f6a3034f0cdd9df06703 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Positive-QTOF | splash10-1009-6900000000-21d8b11c3ffbd09420a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Positive-QTOF | splash10-0k9i-9200000000-de022257ac63e8eff7aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Negative-QTOF | splash10-000i-0900000000-93943874724ab1a71e01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Negative-QTOF | splash10-052r-2900000000-750840426339b4a75e95 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Negative-QTOF | splash10-0a4r-9500000000-c635dc101000bc6d7ff3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Positive-QTOF | splash10-001a-9700000000-5c265372330db335c70e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Positive-QTOF | splash10-0532-9100000000-2a2a473625d26d64856a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Positive-QTOF | splash10-05nf-9000000000-d8fdf48cdc98614f3d05 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Negative-QTOF | splash10-00kr-0900000000-86ece625090ac31fdfab | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Negative-QTOF | splash10-052r-3900000000-0958847db0e4deb39759 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Negative-QTOF | splash10-0a4r-9000000000-40bc814823902c846574 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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+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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