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 17:39:41 UTC |
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Update Date | 2022-03-07 02:52:44 UTC |
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HMDB ID | HMDB0030898 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one |
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Description | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3 InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+ |
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Synonyms | Not Available |
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Chemical Formula | C28H40O |
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Average Molecular Weight | 392.6166 |
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Monoisotopic Molecular Weight | 392.307915902 |
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IUPAC Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),6,8-trien-5-one |
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Traditional Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),6,8-trien-5-one |
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CAS Registry Number | 194721-75-0 |
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SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3 |
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InChI Identifier | InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+ |
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InChI Key | PVOXMLZUXQNIHC-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one | CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3 | 3839.8 | Standard polar | 33892256 | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one | CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3 | 3111.2 | Standard non polar | 33892256 | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one | CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3 | 3265.6 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C)C=C1C=C3 | 3257.5 | Semi standard non polar | 33892256 | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C)C=C1C=C3 | 3223.0 | Standard non polar | 33892256 | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=C3 | 3489.3 | Semi standard non polar | 33892256 | (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=C3 | 3451.3 | 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 - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-3129000000-05a138e8405e5501c570 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 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 - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Positive-QTOF | splash10-0006-1009000000-9fe108841fe2d55c00eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Positive-QTOF | splash10-0543-6129000000-64d6ebc95adc32730ed4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Positive-QTOF | splash10-00m0-9056000000-ecb4685b07b15cda486f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Negative-QTOF | splash10-0006-0009000000-d1f0f7ab4be2750d0afd | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Negative-QTOF | splash10-0006-0009000000-95aa1b3b09141ca28ee8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Negative-QTOF | splash10-004i-2019000000-123ceac160064143ac90 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Negative-QTOF | splash10-0006-0009000000-bbcf3da7a5e40e87632f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Negative-QTOF | splash10-0006-0009000000-8bdd3c4a9982187cce14 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Negative-QTOF | splash10-0553-1059000000-0273096973a19c7a1516 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Positive-QTOF | splash10-0006-0049000000-f198f47900a3341e2003 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Positive-QTOF | splash10-014l-4296000000-2dc5aeed562fdf0b7330 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Positive-QTOF | splash10-05px-9664000000-8478e7f0763226ba6621 | 2021-09-22 | Wishart Lab | View Spectrum |
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