Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:30:52 UTC |
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Update Date | 2021-09-26 22:52:02 UTC |
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HMDB ID | HMDB0244350 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 11-Dehydrodexamethasone |
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Description | 1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6,16-trien-5-one belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review a significant number of articles have been published on 1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6,16-trien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-dehydrodexamethasone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-Dehydrodexamethasone 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 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H27FO5 |
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Average Molecular Weight | 390.451 |
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Monoisotopic Molecular Weight | 390.184252132 |
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IUPAC Name | 1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,16-trien-5-one |
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Traditional Name | 1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,16-trien-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO |
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InChI Identifier | InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3 |
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InChI Key | MVDXDDKKTDRSCE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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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 | Hydroxysteroids |
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Direct Parent | 21-hydroxysteroids |
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Alternative Parents | |
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Substituents | - 21-hydroxysteroid
- 20-oxosteroid
- Androgen-skeleton
- Androstane-skeleton
- 17-hydroxysteroid
- 11-hydroxysteroid
- 3-oxosteroid
- 3-oxo-delta-1,4-steroid
- Oxosteroid
- 9-halo-steroid
- Halo-steroid
- Delta-1,4-steroid
- Tertiary alcohol
- Alpha-hydroxy ketone
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Enol
- Organofluoride
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Alkyl halide
- Alkyl fluoride
- Organic oxide
- Organohalogen 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 198.624 | 30932474 | DeepCCS | [M-H]- | 196.266 | 30932474 | DeepCCS | [M-2H]- | 230.049 | 30932474 | DeepCCS | [M+Na]+ | 205.278 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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11-Dehydrodexamethasone,4TMS,isomer #1 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3078.5 | Semi standard non polar | 33892256 | 11-Dehydrodexamethasone,4TMS,isomer #1 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3162.7 | Standard non polar | 33892256 | 11-Dehydrodexamethasone,4TMS,isomer #1 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3467.5 | Standard polar | 33892256 | 11-Dehydrodexamethasone,4TBDMS,isomer #1 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3967.3 | Semi standard non polar | 33892256 | 11-Dehydrodexamethasone,4TBDMS,isomer #1 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3923.1 | Standard non polar | 33892256 | 11-Dehydrodexamethasone,4TBDMS,isomer #1 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3726.4 | 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-Dehydrodexamethasone GC-MS (Non-derivatized) - 70eV, Positive | splash10-05ai-6897000000-22de0fa50b02d2535bc0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Dehydrodexamethasone GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 11-Dehydrodexamethasone 10V, Positive-QTOF | splash10-0fdo-0009000000-26fa977f06a004bd1dde | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 20V, Positive-QTOF | splash10-02ml-0229000000-9ebd273ce44520e9636a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 40V, Positive-QTOF | splash10-05di-1941000000-31ac4f3d2e89bc1c0510 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 10V, Negative-QTOF | splash10-0a4i-0009000000-5679c51e2a0f42c39b1c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 20V, Negative-QTOF | splash10-0a7i-0009000000-aa346fadb3b34e416568 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Dehydrodexamethasone 40V, Negative-QTOF | splash10-0a4i-3309000000-2d491e579b7737726e51 | 2021-10-12 | Wishart Lab | View Spectrum |
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