Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:54:53 UTC |
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Update Date | 2021-09-16 15:45:25 UTC |
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HMDB ID | HMDB0060719 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxydesogestrel |
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Description | 2-Hydroxydesogestrel is a metabolite of desogestrel. Desogestrel is a molecule used in hormonal contraceptives. Most combined oral contraceptive pills (COCPs, or simply OCs) on the market today contain both an estrogen compound (ethinyl estradiol is common) plus a progestin (a progesterone-like compound) such as desogestrel. Desogestrel-containing birth control pills are sometimes referred to as 'third generation' oral contraceptives. In contrast, birth control pills that are considered 'second generation' (Tri-Levlen, for example) contain an estrogen and a progestin, but the progestin is different, such as levonorgestrel. (Wikipedia) |
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Structure | CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17(19(21)10-11-22(21,24)5-2)9-7-15-6-8-16(23)12-18(15)20/h2,6,16-20,23-24H,3-4,7-13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O2 |
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Average Molecular Weight | 326.4724 |
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Monoisotopic Molecular Weight | 326.224580204 |
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IUPAC Name | (2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,14-diol |
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Traditional Name | (2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,14-diol |
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CAS Registry Number | Not Available |
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SMILES | CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C |
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InChI Identifier | InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17(19(21)10-11-22(21,24)5-2)9-7-15-6-8-16(23)12-18(15)20/h2,6,16-20,23-24H,3-4,7-13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1 |
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InChI Key | QIHOGMOPCFYMJU-MTRZUGBVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. |
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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 | Estrane steroids |
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Direct Parent | Estrane steroids |
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Alternative Parents | |
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Substituents | - 17-hydroxysteroid
- Hydroxysteroid
- 2-hydroxysteroid
- Estrane-skeleton
- Delta-4-steroid
- Ynone
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Acetylide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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2-Hydroxydesogestrel,1TMS,isomer #1 | C#CC1(O)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC | 2728.7 | Semi standard non polar | 33892256 | 2-Hydroxydesogestrel,1TMS,isomer #2 | C#CC1(O[Si](C)(C)C)CCC2[C@@H]3CCC4=CCC(O)C[C@@H]4C3C(=C)C[C@@]21CC | 2706.8 | Semi standard non polar | 33892256 | 2-Hydroxydesogestrel,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC | 2762.8 | Semi standard non polar | 33892256 | 2-Hydroxydesogestrel,1TBDMS,isomer #1 | C#CC1(O)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC | 2971.7 | Semi standard non polar | 33892256 | 2-Hydroxydesogestrel,1TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2[C@@H]3CCC4=CCC(O)C[C@@H]4C3C(=C)C[C@@]21CC | 2963.9 | Semi standard non polar | 33892256 | 2-Hydroxydesogestrel,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC | 3257.0 | 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 - 2-Hydroxydesogestrel GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-0291000000-c4f145647568452051d6 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxydesogestrel GC-MS (2 TMS) - 70eV, Positive | splash10-0a4l-1136900000-21e10d7a9f3b5039cfba | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxydesogestrel 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 - 2-Hydroxydesogestrel 10V, Positive-QTOF | splash10-0a6r-0029000000-e429e1ca31b4f556589c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Positive-QTOF | splash10-0arr-0194000000-3107da96ca734d5f6e01 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Positive-QTOF | splash10-05nu-2290000000-71062b9bb521f1cfcb1b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 10V, Negative-QTOF | splash10-004i-0009000000-bb29ece333683045756c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Negative-QTOF | splash10-004i-0019000000-21daccd89caf166f822d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Negative-QTOF | splash10-0aos-0091000000-e0b1aee4617ee8cbc88a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 10V, Positive-QTOF | splash10-0a59-0097000000-22f6a24d3352ec98f1e4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Positive-QTOF | splash10-0560-0895000000-75dff4f57a3d7935602c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Positive-QTOF | splash10-0a4i-4980000000-d11b20d3165c4319ed4c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 10V, Negative-QTOF | splash10-004i-0009000000-92a2d196612d55582267 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Negative-QTOF | splash10-004i-0009000000-7124dba4e69d83147327 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Negative-QTOF | splash10-05di-0093000000-28da39bf3a9a44954403 | 2021-10-12 | Wishart Lab | View Spectrum |
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