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 03:16:35 UTC |
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Update Date | 2022-03-07 02:57:05 UTC |
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HMDB ID | HMDB0041583 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Setariol |
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Description | Setariol belongs to the class of organic compounds known as 14-hydroxysteroids. These are steroids carrying a hydroxyl group at the 14-position of the steroid backbone. Setariol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CO)CCCC(=C)C1CCC2(O)C3=CCC4CC(O)CCC44CC34CCC12C InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3 |
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Synonyms | Value | Source |
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9,19-Cyclocholesta-7,20-diene-3,14,26-triol | HMDB |
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Chemical Formula | C27H42O3 |
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Average Molecular Weight | 414.6206 |
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Monoisotopic Molecular Weight | 414.31339521 |
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IUPAC Name | 15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-ene-6,12-diol |
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Traditional Name | 15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-ene-6,12-diol |
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CAS Registry Number | 142942-85-6 |
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SMILES | CC(CO)CCCC(=C)C1CCC2(O)C3=CCC4CC(O)CCC44CC34CCC12C |
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InChI Identifier | InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3 |
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InChI Key | LHQZNTIWWWUEJH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 14-hydroxysteroids. These are steroids carrying a hydroxyl group at the 14-position of the steroid backbone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Hydroxysteroids |
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Direct Parent | 14-hydroxysteroids |
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Alternative Parents | |
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Substituents | - 14-hydroxysteroid
- 3-hydroxysteroid
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 270 - 271 °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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Setariol,1TMS,isomer #1 | C=C(CCCC(C)CO[Si](C)(C)C)C1CCC2(O)C3=CCC4CC(O)CCC45CC35CCC12C | 3605.0 | Semi standard non polar | 33892256 | Setariol,1TMS,isomer #2 | C=C(CCCC(C)CO)C1CCC2(O[Si](C)(C)C)C3=CCC4CC(O)CCC45CC35CCC12C | 3612.6 | Semi standard non polar | 33892256 | Setariol,1TMS,isomer #3 | C=C(CCCC(C)CO)C1CCC2(O)C3=CCC4CC(O[Si](C)(C)C)CCC45CC35CCC12C | 3631.0 | Semi standard non polar | 33892256 | Setariol,2TMS,isomer #1 | C=C(CCCC(C)CO[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CCC4CC(O)CCC45CC35CCC12C | 3587.4 | Semi standard non polar | 33892256 | Setariol,2TMS,isomer #2 | C=C(CCCC(C)CO[Si](C)(C)C)C1CCC2(O)C3=CCC4CC(O[Si](C)(C)C)CCC45CC35CCC12C | 3671.5 | Semi standard non polar | 33892256 | Setariol,2TMS,isomer #3 | C=C(CCCC(C)CO)C1CCC2(O[Si](C)(C)C)C3=CCC4CC(O[Si](C)(C)C)CCC45CC35CCC12C | 3597.1 | Semi standard non polar | 33892256 | Setariol,3TMS,isomer #1 | C=C(CCCC(C)CO[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CCC4CC(O[Si](C)(C)C)CCC45CC35CCC12C | 3537.0 | Semi standard non polar | 33892256 | Setariol,1TBDMS,isomer #1 | C=C(CCCC(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CCC4CC(O)CCC45CC35CCC12C | 3860.0 | Semi standard non polar | 33892256 | Setariol,1TBDMS,isomer #2 | C=C(CCCC(C)CO)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CCC4CC(O)CCC45CC35CCC12C | 3842.9 | Semi standard non polar | 33892256 | Setariol,1TBDMS,isomer #3 | C=C(CCCC(C)CO)C1CCC2(O)C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 3851.0 | Semi standard non polar | 33892256 | Setariol,2TBDMS,isomer #1 | C=C(CCCC(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CCC4CC(O)CCC45CC35CCC12C | 4061.3 | Semi standard non polar | 33892256 | Setariol,2TBDMS,isomer #2 | C=C(CCCC(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4145.2 | Semi standard non polar | 33892256 | Setariol,2TBDMS,isomer #3 | C=C(CCCC(C)CO)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4040.7 | Semi standard non polar | 33892256 | Setariol,3TBDMS,isomer #1 | C=C(CCCC(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4251.8 | 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 - Setariol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000b-0139000000-ecae12880f2afae814d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Setariol GC-MS (3 TMS) - 70eV, Positive | splash10-014i-3401229000-844705e96bea5a9eb8fa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Setariol 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 - Setariol 10V, Positive-QTOF | splash10-002b-0009100000-16c586c2210d287824d8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 20V, Positive-QTOF | splash10-002b-1209000000-58d220b8ad87742a8f32 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 40V, Positive-QTOF | splash10-066r-4209000000-a4fdd578a9439dc93f38 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 10V, Negative-QTOF | splash10-03di-0006900000-7c8c0b5147523e8c9f54 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 20V, Negative-QTOF | splash10-01ot-0009400000-c91a367df67133f2296f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 40V, Negative-QTOF | splash10-014i-2009000000-804a3829ee499d28dbca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 10V, Positive-QTOF | splash10-00mk-9506500000-7e2c1e3c2277862c11cd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 20V, Positive-QTOF | splash10-0cdi-9712100000-90722d765e1401d30ec5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 40V, Positive-QTOF | splash10-0670-9351200000-8d4ec82ffd8d52e1adce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 10V, Negative-QTOF | splash10-03di-0000900000-382bbcadd43c6789b832 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 20V, Negative-QTOF | splash10-03di-0005900000-3376f225c75019e73d0c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Setariol 40V, Negative-QTOF | splash10-03di-0004900000-6bf51e733c03ade02464 | 2021-09-24 | Wishart Lab | View Spectrum |
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