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 20:11:10 UTC |
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Update Date | 2021-09-26 22:50:33 UTC |
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HMDB ID | HMDB0243500 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate |
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Description | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 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 (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (5alpha,17beta)-3-oxoandrostan-17-yl undecanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 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 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C30H50O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h22,24-27H,4-21H2,1-3H3 |
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Synonyms | Value | Source |
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(5a,17b)-3-Oxoandrostan-17-yl undecanoate | Generator | (5a,17b)-3-Oxoandrostan-17-yl undecanoic acid | Generator | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoic acid | Generator | (5Α,17β)-3-oxoandrostan-17-yl undecanoate | Generator | (5Α,17β)-3-oxoandrostan-17-yl undecanoic acid | Generator |
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Chemical Formula | C30H50O3 |
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Average Molecular Weight | 458.727 |
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Monoisotopic Molecular Weight | 458.37599547 |
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IUPAC Name | 2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl undecanoate |
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Traditional Name | 2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl undecanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C30H50O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h22,24-27H,4-21H2,1-3H3 |
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InChI Key | AOQIVBOEDICQDB-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
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | 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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(5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TMS,isomer #1 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3579.6 | Semi standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TMS,isomer #1 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3474.8 | Standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TMS,isomer #1 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 4051.1 | Standard polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TMS,isomer #2 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3605.3 | Semi standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TMS,isomer #2 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3517.2 | Standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TMS,isomer #2 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4040.3 | Standard polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TBDMS,isomer #1 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3850.5 | Semi standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TBDMS,isomer #1 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3641.7 | Standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TBDMS,isomer #1 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 4155.5 | Standard polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TBDMS,isomer #2 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3871.2 | Semi standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TBDMS,isomer #2 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3697.5 | Standard non polar | 33892256 | (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate,1TBDMS,isomer #2 | CCCCCCCCCCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4146.3 | 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 - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00l5-0591500000-5c456dc5c22be1ddf33e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 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 - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 10V, Positive-QTOF | splash10-0a4i-0020900000-4bb1ef84b3ace8f1036b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 20V, Positive-QTOF | splash10-0596-7193500000-1c66ad003d550589a2ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 40V, Positive-QTOF | splash10-0006-9311000000-6f2954a63ada9bb3facb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 10V, Negative-QTOF | splash10-0a4i-0000900000-2e8eabc98b7e3f409adf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 20V, Negative-QTOF | splash10-0a4i-0110900000-c080643a678504afb6bc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,17beta)-3-Oxoandrostan-17-yl undecanoate 40V, Negative-QTOF | splash10-0bvi-5921400000-f54430c60ba3aa1533e7 | 2021-10-12 | Wishart Lab | View Spectrum |
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