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 15:37:25 UTC |
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Update Date | 2021-09-26 23:10:54 UTC |
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HMDB ID | HMDB0255780 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 11,17beta-Dihydroxyandrost-4-en-3-one |
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Description | 14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 11,17beta-dihydroxyandrost-4-en-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11,17beta-Dihydroxyandrost-4-en-3-one 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 | CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2O InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H28O3 |
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Average Molecular Weight | 304.43 |
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Monoisotopic Molecular Weight | 304.203844762 |
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IUPAC Name | 14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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Traditional Name | 14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2O |
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InChI Identifier | InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3 |
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InChI Key | YQDZGFAYWGWSJK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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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 | Androstane steroids |
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Direct Parent | Androgens and derivatives |
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Alternative Parents | |
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Substituents | - Androgen-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 17-hydroxysteroid
- 11-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- 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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11,17beta-Dihydroxyandrost-4-en-3-one,3TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)CCC12 | 2790.8 | Semi standard non polar | 33892256 | 11,17beta-Dihydroxyandrost-4-en-3-one,3TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)CCC12 | 2846.2 | Standard non polar | 33892256 | 11,17beta-Dihydroxyandrost-4-en-3-one,3TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)CCC12 | 3062.4 | Standard polar | 33892256 | 11,17beta-Dihydroxyandrost-4-en-3-one,3TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12 | 3480.6 | Semi standard non polar | 33892256 | 11,17beta-Dihydroxyandrost-4-en-3-one,3TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12 | 3547.7 | Standard non polar | 33892256 | 11,17beta-Dihydroxyandrost-4-en-3-one,3TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12 | 3360.0 | 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 - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a70-1490000000-dc3a8637553ec30a81af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,17beta-Dihydroxyandrost-4-en-3-one GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
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