Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:24:56 UTC |
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Update Date | 2021-09-26 23:02:56 UTC |
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HMDB ID | HMDB0251111 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dihydrotestosterone propionate |
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Description | 2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl propanoate 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 2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydrotestosterone propionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydrotestosterone propionate 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 | CCC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h14,16-19H,4-13H2,1-3H3 |
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Synonyms | Value | Source |
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2,15-Dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl propanoic acid | Generator | Dihydrotestosterone propionic acid | Generator |
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Chemical Formula | C22H34O3 |
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Average Molecular Weight | 346.511 |
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Monoisotopic Molecular Weight | 346.250794955 |
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IUPAC Name | 2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl propanoate |
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Traditional Name | 2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl propanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h14,16-19H,4-13H2,1-3H3 |
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InChI Key | XTAARPJDFFXHGH-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-oxosteroid
- Oxosteroid
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dihydrotestosterone propionate,1TMS,isomer #1 | CCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 2769.8 | Semi standard non polar | 33892256 | Dihydrotestosterone propionate,1TMS,isomer #1 | CCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 2676.7 | Standard non polar | 33892256 | Dihydrotestosterone propionate,1TMS,isomer #1 | CCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3282.8 | Standard polar | 33892256 | Dihydrotestosterone propionate,1TMS,isomer #2 | CCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 2792.3 | Semi standard non polar | 33892256 | Dihydrotestosterone propionate,1TMS,isomer #2 | CCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 2703.7 | Standard non polar | 33892256 | Dihydrotestosterone propionate,1TMS,isomer #2 | CCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3274.9 | Standard polar | 33892256 | Dihydrotestosterone propionate,1TBDMS,isomer #1 | CCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3024.7 | Semi standard non polar | 33892256 | Dihydrotestosterone propionate,1TBDMS,isomer #1 | CCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 2877.7 | Standard non polar | 33892256 | Dihydrotestosterone propionate,1TBDMS,isomer #1 | CCC(=O)OC1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3421.5 | Standard polar | 33892256 | Dihydrotestosterone propionate,1TBDMS,isomer #2 | CCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3027.5 | Semi standard non polar | 33892256 | Dihydrotestosterone propionate,1TBDMS,isomer #2 | CCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 2925.7 | Standard non polar | 33892256 | Dihydrotestosterone propionate,1TBDMS,isomer #2 | CCC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3414.1 | 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 - Dihydrotestosterone propionate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05mk-2193000000-c708601c516d881bf038 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydrotestosterone propionate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydrotestosterone propionate 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 - Dihydrotestosterone propionate 10V, Positive-QTOF | splash10-0002-0029000000-565f98d475968a891232 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrotestosterone propionate 20V, Positive-QTOF | splash10-0adi-0292000000-bda5a79634e94bb39272 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrotestosterone propionate 40V, Positive-QTOF | splash10-06r6-2900000000-bea0b92725c6e1b9dbcf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrotestosterone propionate 10V, Negative-QTOF | splash10-0002-2029000000-9fe4598a8ec3ce12991d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrotestosterone propionate 20V, Negative-QTOF | splash10-00ds-7094000000-8afd328ec71be5d03e9f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrotestosterone propionate 40V, Negative-QTOF | splash10-0006-9001000000-5c040e6a98ed75c8a12d | 2021-10-12 | Wishart Lab | View Spectrum |
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