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 20:58:00 UTC |
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Update Date | 2022-03-07 02:54:42 UTC |
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HMDB ID | HMDB0035918 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7(14)-Bisabolene-2,3,10,11-tetrol |
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Description | 7(14)-Bisabolene-2,3,10,11-tetrol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 7(14)-Bisabolene-2,3,10,11-tetrol. |
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Structure | CC(C)(O)C(O)CCC(=C)C1CCC(C)(O)C(O)C1 InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H28O4 |
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Average Molecular Weight | 272.3804 |
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Monoisotopic Molecular Weight | 272.198759384 |
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IUPAC Name | 4-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-1-methylcyclohexane-1,2-diol |
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Traditional Name | 4-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-1-methylcyclohexane-1,2-diol |
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CAS Registry Number | 122470-42-2 |
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SMILES | CC(C)(O)C(O)CCC(=C)C1CCC(C)(O)C(O)C1 |
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InChI Identifier | InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3 |
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InChI Key | DIVJRNQAZRYCIO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Cyclohexanol
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | | Show more...
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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(14)-Bisabolene-2,3,10,11-tetrol,1TMS,isomer #1 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O)C(O)C1 | 2281.5 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TMS,isomer #2 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC(C)(O)C(O)C1 | 2253.5 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TMS,isomer #3 | C=C(CCC(O)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 2235.2 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TMS,isomer #4 | C=C(CCC(O)C(C)(C)O)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 2204.4 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TMS,isomer #1 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O)C(O)C1 | 2304.9 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TMS,isomer #2 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 2262.2 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TMS,isomer #3 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 2227.3 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TMS,isomer #4 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 2216.8 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TMS,isomer #5 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 2180.3 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TMS,isomer #6 | C=C(CCC(O)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 2215.3 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TMS,isomer #1 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1 | 2275.3 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TMS,isomer #2 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O)C(O[Si](C)(C)C)C1 | 2225.8 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TMS,isomer #3 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 2255.1 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TMS,isomer #4 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 2218.5 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,4TMS,isomer #1 | C=C(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 2298.1 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TBDMS,isomer #1 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(O)C1 | 2534.2 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TBDMS,isomer #2 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC(C)(O)C(O)C1 | 2502.6 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TBDMS,isomer #3 | C=C(CCC(O)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 2482.4 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,1TBDMS,isomer #4 | C=C(CCC(O)C(C)(C)O)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 2449.8 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TBDMS,isomer #1 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(O)C1 | 2779.6 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TBDMS,isomer #2 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 2724.9 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TBDMS,isomer #3 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 2698.3 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TBDMS,isomer #4 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 2683.2 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TBDMS,isomer #5 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 2645.0 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,2TBDMS,isomer #6 | C=C(CCC(O)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 2684.0 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TBDMS,isomer #1 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1 | 2969.2 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TBDMS,isomer #2 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C1 | 2931.3 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TBDMS,isomer #3 | C=C(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 2936.5 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,3TBDMS,isomer #4 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 2897.7 | Semi standard non polar | 33892256 | 7(14)-Bisabolene-2,3,10,11-tetrol,4TBDMS,isomer #1 | C=C(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 3195.5 | Semi standard non polar | 33892256 |
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Spectra |
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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(14)-Bisabolene-2,3,10,11-tetrol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-7970000000-4ab69158b7ea113d8f4e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol GC-MS (4 TMS) - 70eV, Positive | splash10-002b-7433690000-64c4052775e5e4c244dc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7(14)-Bisabolene-2,3,10,11-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 - 7(14)-Bisabolene-2,3,10,11-tetrol 10V, Positive-QTOF | splash10-05g0-0290000000-becbd2656bc431949192 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 20V, Positive-QTOF | splash10-052r-2960000000-f54cd9e13b0ab65e6b59 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 40V, Positive-QTOF | splash10-014r-9710000000-ffca1217d257399c5edc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 10V, Negative-QTOF | splash10-00di-0090000000-43151dd52e806bd32b10 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 20V, Negative-QTOF | splash10-0h90-1290000000-9f67abae57c71d95b986 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 40V, Negative-QTOF | splash10-0079-9330000000-7df0802bfbff2fda0742 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 10V, Positive-QTOF | splash10-05g0-0390000000-edff6161b0c0e3bcfdfb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 20V, Positive-QTOF | splash10-0f9j-6930000000-c24c59ae7d637c234bfe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 40V, Positive-QTOF | splash10-0536-9400000000-b879d3af4f954107dd80 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 10V, Negative-QTOF | splash10-00di-0090000000-ec07d9350eac05c8256d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 20V, Negative-QTOF | splash10-0nta-2390000000-0f10942d771959f6b65c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7(14)-Bisabolene-2,3,10,11-tetrol 40V, Negative-QTOF | splash10-000i-1690000000-1ea9b5984c6213edf1bc | 2021-09-22 | 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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Biological Properties |
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Cellular Locations | - Cytoplasm
- Extracellular
- Membrane
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB014711 |
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KNApSAcK ID | C00055206 |
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Chemspider ID | 35014049 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 73816843 |
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PDB ID | Not Available |
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ChEBI ID | 172510 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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