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 20:04:38 UTC |
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Update Date | 2022-03-07 02:54:22 UTC |
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HMDB ID | HMDB0035133 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol |
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Description | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 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 3,7-Dimethyl-3-octene-1,2,6,7-tetrol. |
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Structure | C\C(=C/CC(O)C(C)(C)O)C(O)CO InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+ |
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Synonyms | Value | Source |
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(-)-(3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol | HMDB | (3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol | HMDB |
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Chemical Formula | C10H20O4 |
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Average Molecular Weight | 204.2634 |
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Monoisotopic Molecular Weight | 204.136159128 |
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IUPAC Name | (3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol |
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Traditional Name | (3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol |
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CAS Registry Number | 261949-44-4 |
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SMILES | C\C(=C/CC(O)C(C)(C)O)C(O)CO |
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InChI Identifier | InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+ |
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InChI Key | QJGNMNVVLILWRD-QPJJXVBHSA-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
- Tertiary 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3,7-Dimethyl-3-octene-1,2,6,7-tetrol | C\C(=C/CC(O)C(C)(C)O)C(O)CO | 3045.1 | Standard polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol | C\C(=C/CC(O)C(C)(C)O)C(O)CO | 1604.4 | Standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol | C\C(=C/CC(O)C(C)(C)O)C(O)CO | 1662.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O)C(O)CO | 1762.0 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TMS,isomer #2 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C)C(O)CO | 1786.6 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TMS,isomer #3 | C/C(=C\CC(O)C(C)(C)O)C(CO)O[Si](C)(C)C | 1757.5 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TMS,isomer #4 | C/C(=C\CC(O)C(C)(C)O)C(O)CO[Si](C)(C)C | 1748.0 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(O)CO | 1837.8 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TMS,isomer #2 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O)C(CO)O[Si](C)(C)C | 1790.6 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TMS,isomer #3 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O)C(O)CO[Si](C)(C)C | 1770.8 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TMS,isomer #4 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 1817.4 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TMS,isomer #5 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 1800.2 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TMS,isomer #6 | C/C(=C\CC(O)C(C)(C)O)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1771.6 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 1857.8 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TMS,isomer #2 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 1828.7 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TMS,isomer #3 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1787.1 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TMS,isomer #4 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1835.4 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,4TMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1877.3 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TBDMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(O)CO | 2007.8 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TBDMS,isomer #2 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(O)CO | 2033.8 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TBDMS,isomer #3 | C/C(=C\CC(O)C(C)(C)O)C(CO)O[Si](C)(C)C(C)(C)C | 2017.1 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,1TBDMS,isomer #4 | C/C(=C\CC(O)C(C)(C)O)C(O)CO[Si](C)(C)C(C)(C)C | 1998.6 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TBDMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(O)CO | 2302.1 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TBDMS,isomer #2 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(CO)O[Si](C)(C)C(C)(C)C | 2255.4 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TBDMS,isomer #3 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(O)CO[Si](C)(C)C(C)(C)C | 2234.1 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TBDMS,isomer #4 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 2271.3 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TBDMS,isomer #5 | C/C(=C\CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 2248.2 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,2TBDMS,isomer #6 | C/C(=C\CC(O)C(C)(C)O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2235.2 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TBDMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 2516.1 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TBDMS,isomer #2 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 2503.3 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TBDMS,isomer #3 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2457.3 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,3TBDMS,isomer #4 | C/C(=C\CC(O)C(C)(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 | 2498.4 | Semi standard non polar | 33892256 | 3,7-Dimethyl-3-octene-1,2,6,7-tetrol,4TBDMS,isomer #1 | C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)(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 | 2710.7 | 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 - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9300000000-fc64b7beae5273dd1af5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol GC-MS (4 TMS) - 70eV, Positive | splash10-0059-7821900000-2c1b7b1fe74e72310993 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 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 - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 10V, Positive-QTOF | splash10-0ap0-1940000000-963b1445386651033e06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 20V, Positive-QTOF | splash10-014r-5900000000-084338d7c14e2a56a0df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 40V, Positive-QTOF | splash10-0kds-9400000000-1c632a6c6614c9933bb9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 10V, Negative-QTOF | splash10-0udi-0790000000-b1a4f00ce8d6d7a716fc | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 20V, Negative-QTOF | splash10-0fe0-2920000000-d5114fbe27e589786268 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 40V, Negative-QTOF | splash10-052r-9400000000-518179e3c0c5da06cff5 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 10V, Positive-QTOF | splash10-05n0-3930000000-3389304307d9caaff466 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 20V, Positive-QTOF | splash10-0kbb-9700000000-30e5d14c57a42ae4c7b5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 40V, Positive-QTOF | splash10-0k9f-9000000000-718efbae181d0efa5c84 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 10V, Negative-QTOF | splash10-0udi-0890000000-6569cd51815f5f27485e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 20V, Negative-QTOF | splash10-0kdr-2910000000-9b2181c5d30524d0c61f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octene-1,2,6,7-tetrol 40V, Negative-QTOF | splash10-0a6r-9600000000-381b5790796098cc7871 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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