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 19:24:19 UTC |
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Update Date | 2022-03-07 02:54:08 UTC |
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HMDB ID | HMDB0034541 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,6-Epoxiergosta-8,22-diene-3,7-diol |
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Description | 5,6-Epoxiergosta-8,22-diene-3,7-diol belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. 5,6-Epoxiergosta-8,22-diene-3,7-diol 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)CC11OC1C3O InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+ |
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Synonyms | Not Available |
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Chemical Formula | C28H44O3 |
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Average Molecular Weight | 428.6472 |
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Monoisotopic Molecular Weight | 428.329045274 |
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IUPAC Name | 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-1(11)-ene-5,10-diol |
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Traditional Name | 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-1(11)-ene-5,10-diol |
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CAS Registry Number | 243449-53-8 |
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SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O |
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InChI Identifier | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+ |
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InChI Key | PCIZFQVDNDHRPP-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. |
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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 | Ergostane steroids |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic heteropolycyclic 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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5,6-Epoxiergosta-8,22-diene-3,7-diol,1TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)CC12OC2C3O | 3462.6 | Semi standard non polar | 33892256 | 5,6-Epoxiergosta-8,22-diene-3,7-diol,1TMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC12OC2C3O[Si](C)(C)C | 3469.6 | Semi standard non polar | 33892256 | 5,6-Epoxiergosta-8,22-diene-3,7-diol,2TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)CC12OC2C3O[Si](C)(C)C | 3403.1 | Semi standard non polar | 33892256 | 5,6-Epoxiergosta-8,22-diene-3,7-diol,1TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC12OC2C3O | 3686.7 | Semi standard non polar | 33892256 | 5,6-Epoxiergosta-8,22-diene-3,7-diol,1TBDMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC12OC2C3O[Si](C)(C)C(C)(C)C | 3691.3 | Semi standard non polar | 33892256 | 5,6-Epoxiergosta-8,22-diene-3,7-diol,2TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC12OC2C3O[Si](C)(C)C(C)(C)C | 3829.9 | 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 - 5,6-Epoxiergosta-8,22-diene-3,7-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ds-3397800000-1ef4243fe3cb62140931 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol GC-MS (2 TMS) - 70eV, Positive | splash10-0a6r-5211290000-1df5e633d050c2f2aea3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 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 - 5,6-Epoxiergosta-8,22-diene-3,7-diol 10V, Positive-QTOF | splash10-03fr-1003900000-15faa0359dd324a4a8d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 20V, Positive-QTOF | splash10-01u0-9028400000-872db4e49cdf520a71b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 40V, Positive-QTOF | splash10-001r-9323100000-07fd4aaa01f83674ad15 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 10V, Negative-QTOF | splash10-004i-0000900000-a9815f0d3d8892695b47 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 20V, Negative-QTOF | splash10-056r-0001900000-b5d54869bfdb2c9ea3e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 40V, Negative-QTOF | splash10-02u0-2009200000-25798c2afb13a4896929 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 10V, Positive-QTOF | splash10-004i-1005900000-180efaea833e472872d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 20V, Positive-QTOF | splash10-0pe9-9225400000-1066ebc1e26be3c2cc25 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 40V, Positive-QTOF | splash10-0a59-9321000000-025bbf1eec367310585b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 10V, Negative-QTOF | splash10-004i-0000900000-a509d4af6bebc9e05806 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 20V, Negative-QTOF | splash10-004i-0000900000-a509d4af6bebc9e05806 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxiergosta-8,22-diene-3,7-diol 40V, Negative-QTOF | splash10-004i-0002900000-d9411f0e1f174d437636 | 2021-09-22 | Wishart Lab | View Spectrum |
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