Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:21:31 UTC |
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Update Date | 2021-09-26 22:55:21 UTC |
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HMDB ID | HMDB0246330 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Acetoxy-4-androstene-3,17-dione |
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Description | 4-Acetoxy-4-androstene-3,17-dione belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on 4-Acetoxy-4-androstene-3,17-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-acetoxy-4-androstene-3,17-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Acetoxy-4-androstene-3,17-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H28O4 |
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Average Molecular Weight | 344.451 |
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Monoisotopic Molecular Weight | 344.198759382 |
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IUPAC Name | 2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-6-yl acetate |
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Traditional Name | 2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O |
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InChI Identifier | InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3 |
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InChI Key | LRXSFNGKRCOHRS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 | Steroid esters |
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Direct Parent | Steroid esters |
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Alternative Parents | |
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Substituents | - Steroid ester
- Androgen-skeleton
- Androstane-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- 17-oxosteroid
- 16-oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Enol ester
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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 | Not Available |
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Role | Not Available |
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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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4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CCC1=O | 2881.3 | Semi standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CCC1=O | 2680.7 | Standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CCC1=O | 3315.5 | Standard polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #2 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C | 2843.4 | Semi standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #2 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C | 2778.0 | Standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #2 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C | 3422.4 | Standard polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,2TMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C | 2857.6 | Semi standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,2TMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C | 2811.5 | Standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,2TMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C | 3374.7 | Standard polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CCC1=O | 3125.4 | Semi standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CCC1=O | 2815.5 | Standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CCC1=O | 3462.2 | Standard polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #2 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C | 3063.0 | Semi standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #2 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C | 2958.2 | Standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #2 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C | 3563.7 | Standard polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,2TBDMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C | 3291.9 | Semi standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,2TBDMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C | 3042.1 | Standard non polar | 33892256 | 4-Acetoxy-4-androstene-3,17-dione,2TBDMS,isomer #1 | CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C | 3595.2 | Standard 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 - 4-Acetoxy-4-androstene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-016u-1397000000-5a9e00136dcf1fd49ed9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetoxy-4-androstene-3,17-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 - 4-Acetoxy-4-androstene-3,17-dione 10V, Positive-QTOF | splash10-0f6t-0009000000-2b08a5453702a63cf591 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 20V, Positive-QTOF | splash10-0g4j-2698000000-829b3586f0267de6e415 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 40V, Positive-QTOF | splash10-0kms-1980000000-a04b2b6bce4af9fa076f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 10V, Negative-QTOF | splash10-0006-0009000000-132e2debff844207d185 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 20V, Negative-QTOF | splash10-0006-2029000000-ff876a8eb27ba26f9ca5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 40V, Negative-QTOF | splash10-000l-4094000000-0295d969700021d7ae74 | 2021-10-12 | Wishart Lab | View Spectrum |
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