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 08:21:51 UTC |
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Update Date | 2021-09-26 23:02:54 UTC |
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HMDB ID | HMDB0251081 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dexamethasone isonicotinate |
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Description | FT-0624532 belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on FT-0624532. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dexamethasone isonicotinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dexamethasone isonicotinate 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)COC(=O)C1=CC=NC=C1 InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3 |
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Synonyms | Value | Source |
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Dexamethasone isonicotinic acid | Generator |
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Chemical Formula | C28H32FNO6 |
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Average Molecular Weight | 497.563 |
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Monoisotopic Molecular Weight | 497.221365917 |
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IUPAC Name | 2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl pyridine-4-carboxylate |
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Traditional Name | 2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl pyridine-4-carboxylate |
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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)COC(=O)C1=CC=NC=C1 |
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InChI Identifier | InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3 |
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InChI Key | BQTXJHAJMDGOFI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
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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 | Pregnane steroids |
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Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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Alternative Parents | |
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Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 17-hydroxysteroid
- 11-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Halo-steroid
- 9-halo-steroid
- 3-oxosteroid
- 3-oxo-delta-1,4-steroid
- Delta-1,4-steroid
- Pyridine carboxylic acid or derivatives
- Pyridine carboxylic acid
- Pyridine
- Heteroaromatic compound
- Tertiary alcohol
- Cyclic alcohol
- Alpha-hydroxy ketone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Halohydrin
- Fluorohydrin
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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Dexamethasone isonicotinate,3TMS,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(=COC(=O)C1=CC=NC=C1)O[Si](C)(C)C | 3773.1 | Semi standard non polar | 33892256 | Dexamethasone isonicotinate,3TMS,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(=COC(=O)C1=CC=NC=C1)O[Si](C)(C)C | 3825.7 | Standard non polar | 33892256 | Dexamethasone isonicotinate,3TMS,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(=COC(=O)C1=CC=NC=C1)O[Si](C)(C)C | 4361.5 | Standard polar | 33892256 | Dexamethasone isonicotinate,3TBDMS,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(=COC(=O)C1=CC=NC=C1)O[Si](C)(C)C(C)(C)C | 4423.3 | Semi standard non polar | 33892256 | Dexamethasone isonicotinate,3TBDMS,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(=COC(=O)C1=CC=NC=C1)O[Si](C)(C)C(C)(C)C | 4439.8 | Standard non polar | 33892256 | Dexamethasone isonicotinate,3TBDMS,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(=COC(=O)C1=CC=NC=C1)O[Si](C)(C)C(C)(C)C | 4516.9 | 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 - Dexamethasone isonicotinate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-0922000000-3506a7c4337e7e635d86 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dexamethasone isonicotinate GC-MS (TBDMS_2_3) - 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 - Dexamethasone isonicotinate 10V, Positive-QTOF | splash10-0002-0102900000-e825be9aa31519e16d4a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dexamethasone isonicotinate 20V, Positive-QTOF | splash10-0a7i-1744900000-b6ee1333e0919421691f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dexamethasone isonicotinate 40V, Positive-QTOF | splash10-0a59-5941200000-2f8cf8c2bac8c9223115 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dexamethasone isonicotinate 10V, Negative-QTOF | splash10-03di-1009100000-91e2b0258e12b54f0b8d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dexamethasone isonicotinate 20V, Negative-QTOF | splash10-004i-8109100000-f1622c3883e8a223bcb7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dexamethasone isonicotinate 40V, Negative-QTOF | splash10-004m-2109000000-374f37e6c339feefc0de | 2021-10-12 | Wishart Lab | View Spectrum |
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