Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:13:38 UTC |
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Update Date | 2021-09-14 15:47:57 UTC |
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HMDB ID | HMDB0061030 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | omega-hydroxyfinasteride |
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Description | omega-hydroxyfinasteride is a metabolite of finasteride. Finasteride (brand names Proscar and Propecia by Merck, among other generic names) is a synthetic 5α-reductase inhibitor, an inhibitor of the enzyme that converts testosterone to dihydrotestosterone (DHT). Finasteride is approved for the treatment of benign prostatic hyperplasia (BPH) and male pattern baldness (MPB). (Wikipedia) |
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Structure | CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C InChI=1S/C22H34N2O3/c1-20(2,27)24-19(26)16-7-6-14-13-5-8-17-22(4,12-10-18(25)23-17)15(13)9-11-21(14,16)3/h10,12-17,27H,5-9,11H2,1-4H3,(H,23,25)(H,24,26) |
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Synonyms | Not Available |
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Chemical Formula | C22H34N2O3 |
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Average Molecular Weight | 374.517 |
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Monoisotopic Molecular Weight | 374.256942964 |
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IUPAC Name | 5-hydroxy-N-(2-hydroxypropan-2-yl)-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid |
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Traditional Name | 5-hydroxy-N-(2-hydroxypropan-2-yl)-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C22H34N2O3/c1-20(2,27)24-19(26)16-7-6-14-13-5-8-17-22(4,12-10-18(25)23-17)15(13)9-11-21(14,16)3/h10,12-17,27H,5-9,11H2,1-4H3,(H,23,25)(H,24,26) |
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InChI Key | LVMYOUOJYSDZSC-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 | - 20-hydroxysteroid
- Androgen-skeleton
- 3-hydroxysteroid
- Hydroxysteroid
- 4-azasteroid
- Azasteroid
- Cyclic carboximidic acid
- Alkanolamine
- Carboximidic acid
- Carboximidic acid derivative
- Azacycle
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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omega-hydroxyfinasteride,1TMS,isomer #1 | CC(C)(N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C | 3106.6 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,1TMS,isomer #2 | CC(C)(O)N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C | 2980.7 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,1TMS,isomer #3 | CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C | 3022.8 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,2TMS,isomer #1 | CC(C)(N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C | 3051.1 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,2TMS,isomer #2 | CC(C)(N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C | 3084.7 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,2TMS,isomer #3 | CC(C)(O)N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C | 3005.7 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,3TMS,isomer #1 | CC(C)(N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C | 3091.9 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,1TBDMS,isomer #1 | CC(C)(N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C | 3321.4 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,1TBDMS,isomer #2 | CC(C)(O)N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C | 3196.5 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,1TBDMS,isomer #3 | CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C | 3236.1 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,2TBDMS,isomer #1 | CC(C)(N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C | 3479.5 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,2TBDMS,isomer #2 | CC(C)(N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C | 3506.9 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,2TBDMS,isomer #3 | CC(C)(O)N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C | 3400.5 | Semi standard non polar | 33892256 | omega-hydroxyfinasteride,3TBDMS,isomer #1 | CC(C)(N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C | 3662.0 | Semi 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 - omega-hydroxyfinasteride GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-3498000000-6dfd2a1a08a27d6352e9 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - omega-hydroxyfinasteride GC-MS (3 TMS) - 70eV, Positive | splash10-004i-2013090000-d0b455cd2b26e2d081e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - omega-hydroxyfinasteride 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 - omega-hydroxyfinasteride 10V, Positive-QTOF | splash10-05r0-0009000000-2497e41f45c3f618818f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Positive-QTOF | splash10-0gi0-1249000000-11050a89e859716958be | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Positive-QTOF | splash10-0fkj-8890000000-e52b20bb4e955a6d3fbd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 10V, Negative-QTOF | splash10-00di-0009000000-8b4b5c41280a08680afe | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Negative-QTOF | splash10-00di-5029000000-fa580807caf1113df809 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Negative-QTOF | splash10-05fr-9031000000-48452bfc8ce3a7f15008 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 10V, Positive-QTOF | splash10-004i-0019000000-7f4c1c5413047e2b8170 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Positive-QTOF | splash10-0ab9-3479000000-74525f85786d801d135a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Positive-QTOF | splash10-05fr-0960000000-e68d68c93bdc5737e636 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 10V, Negative-QTOF | splash10-0a4i-0009000000-6e9e7dd12a581f32cd2c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Negative-QTOF | splash10-00di-0069000000-336d44558bd729985829 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Negative-QTOF | splash10-0ab9-4093000000-a856b8d2227ec93ccccf | 2021-09-25 | Wishart Lab | View Spectrum |
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