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 17:47:09 UTC |
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Update Date | 2022-03-07 02:53:12 UTC |
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HMDB ID | HMDB0032004 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ergostane-3,6-dione |
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Description | Ergostane-3,6-dione 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. Ergostane-3,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-19,21-25H,7-16H2,1-6H3 |
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Synonyms | Value | Source |
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3-(4-Aminobutylamino)propylsulfanylphosphonic acid | HMDB | Campestane-3,6-dione | HMDB |
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Chemical Formula | C28H46O2 |
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Average Molecular Weight | 414.6636 |
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Monoisotopic Molecular Weight | 414.349780716 |
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IUPAC Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione |
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Traditional Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione |
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CAS Registry Number | 88662-00-4 |
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SMILES | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-19,21-25H,7-16H2,1-6H3 |
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InChI Key | VETZNBAGZJYCQT-UHFFFAOYSA-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 | |
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Substituents | - Ergosterol-skeleton
- Ecdysteroid
- 6-oxosteroid
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 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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Ergostane-3,6-dione,1TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C | 3400.8 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C | 3305.5 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C | 3454.2 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C | 3266.0 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3474.6 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3338.6 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3465.4 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3353.7 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3307.3 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3395.5 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3453.7 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3377.7 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3390.1 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3311.7 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3348.2 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3299.2 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C | 3614.9 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C | 3565.3 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C | 3656.9 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C | 3444.8 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3694.4 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3546.0 | Standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3686.9 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,1TBDMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3570.0 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3784.2 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #1 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3794.1 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3896.7 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #2 | CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3779.1 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3812.4 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #3 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3640.6 | Standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3806.9 | Semi standard non polar | 33892256 | Ergostane-3,6-dione,2TBDMS,isomer #4 | CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3651.6 | 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 - Ergostane-3,6-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-007a-3239000000-14917e3db77ded01fe01 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ergostane-3,6-dione 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 - Ergostane-3,6-dione 10V, Positive-QTOF | splash10-014i-1118900000-8ffe4f7b69d9e9f1dfee | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Positive-QTOF | splash10-002r-6119100000-1508784fa53940eceded | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Positive-QTOF | splash10-000i-9117000000-9fb32a2a4ebb0f6560b0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 10V, Negative-QTOF | splash10-03di-0001900000-c1eccd7652115434218e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Negative-QTOF | splash10-03di-0001900000-967822825051ca30d35d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Negative-QTOF | splash10-052b-7009000000-e28545ef5f21330ec675 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 10V, Positive-QTOF | splash10-014i-0028900000-358665479b57da721ae4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Positive-QTOF | splash10-0cdi-9345300000-e0a2549da0f2e4da3c5a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Positive-QTOF | splash10-06rx-9530000000-79bb287fa121413fe381 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 10V, Negative-QTOF | splash10-03di-0000900000-324536fb6b1e1aa9b48c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Negative-QTOF | splash10-03di-0000900000-b5291f1cacd5c000c505 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Negative-QTOF | splash10-03di-0009700000-0f1643d44c2e0ce845b3 | 2021-09-24 | Wishart Lab | View Spectrum |
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