Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 12:40:24 UTC |
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Update Date | 2021-09-24 12:40:24 UTC |
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HMDB ID | HMDB0304821 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 11b-Hydroxyprogesterone |
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Description | 11b-Hydroxyprogesterone 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. Based on a literature review very few articles have been published on 11b-Hydroxyprogesterone. |
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Structure | [H][C@@]12CC[C@H](C(O)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16+,17+,19-,20-/m0/s1 |
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Synonyms | Value | Source |
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(11beta)-11-Hydroxypregn-4-ene-3,20-dione | HMDB | 11-beta-Hydroxypregn-4-ene-3,20-dione | HMDB | 11-beta-Hydroxyprogesterone | HMDB | 11beta-Hydroxypregn-4-ene-3,20-dione | HMDB | 11beta-Hydroxyprogesterone | HMDB | 21-Deoxycorticosterone | HMDB |
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Chemical Formula | C20H28O4 |
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Average Molecular Weight | 332.4339 |
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Monoisotopic Molecular Weight | 332.198759384 |
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IUPAC Name | (1S,2R,10S,11S,14S,15S,17R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-14-carboxylic acid |
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Traditional Name | (1S,2R,10S,11S,14S,15S,17R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-14-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC[C@H](C(O)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |
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InChI Identifier | InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16+,17+,19-,20-/m0/s1 |
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InChI Key | XEFVQCSDIKHROY-CAPFDLLWSA-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-oxo-delta-4-steroid
- 3-oxosteroid
- 11-hydroxysteroid
- 11-alpha-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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11b-Hydroxyprogesterone,3TMS,isomer #1 | C[C@]12C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O[Si](C)(C)C | 2885.0 | Semi standard non polar | 33892256 | 11b-Hydroxyprogesterone,3TMS,isomer #1 | C[C@]12C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O[Si](C)(C)C | 2929.2 | Standard non polar | 33892256 | 11b-Hydroxyprogesterone,3TMS,isomer #1 | C[C@]12C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O[Si](C)(C)C | 3339.5 | Standard polar | 33892256 | 11b-Hydroxyprogesterone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C | 3535.5 | Semi standard non polar | 33892256 | 11b-Hydroxyprogesterone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C | 3556.1 | Standard non polar | 33892256 | 11b-Hydroxyprogesterone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C | 3616.5 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (2 MEOX; 1 TMS) | splash10-0ffx-4910000000-0cca73076134866f5851 | 2018-05-25 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (2 MEOX; 1 TMS) | splash10-0ffx-4900000000-22180c23fc90db83965b | 2018-05-25 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pvj-1966000000-b5dabd67cf6fa53add69 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (2 TMS) - 70eV, Positive | splash10-03di-1776900000-2e616bace8acf0898acc | 2017-10-06 | 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 - 11b-Hydroxyprogesterone 10V, Positive-QTOF | splash10-014i-0049000000-b6d7566a5c17e4a767e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Positive-QTOF | splash10-014j-0293000000-9acd5ed2a9081a95effe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Positive-QTOF | splash10-0gbi-3290000000-9306b691c81ac12dbff3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 10V, Negative-QTOF | splash10-001i-0039000000-b6e16e9341123cbc5662 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Negative-QTOF | splash10-02a9-0097000000-adf3e585c57a99c45979 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Negative-QTOF | splash10-05tr-2093000000-86c2245851914cf9081b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 10V, Positive-QTOF | splash10-00lr-0029000000-992358819c9d57590ffb | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Positive-QTOF | splash10-0159-0193000000-da2a19a0eb90c683ac4f | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Positive-QTOF | splash10-08fu-3690000000-ec9a08b6545291370076 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 10V, Negative-QTOF | splash10-001i-0009000000-bd69facddc36af19b908 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Negative-QTOF | splash10-0019-0093000000-bdbdb8f40bc0ee141d3e | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Negative-QTOF | splash10-00ys-1092000000-600e87414e2c2c71c92e | 2021-10-22 | Wishart Lab | View Spectrum |
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