Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2022-03-07 02:51:44 UTC |
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HMDB ID | HMDB0014758 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Triamcinolone |
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Description | Triamcinolone is only found in individuals that have used or taken this drug. It is a glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739)The antiinflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition of arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Firstly, however, these glucocorticoids bind to the glucocorticoid receptors which translocate into the nucleus and bind DNA (GRE) and change genetic expression both positively and negatively. The immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. |
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Structure | [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 |
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Synonyms | Value | Source |
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11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione | ChEBI | 9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | ChEBI | 9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | ChEBI | 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione | ChEBI | 9alpha-Fluoro-16alpha-hydroxyprednisolone | ChEBI | Fluoxyprednisolone | ChEBI | Triamcinolona | ChEBI | Triamcinolonum | ChEBI | Aristocort | Kegg | Kenacort | Kegg | 11b,16a,17a,21-Tetrahydroxy-9a-fluoro-1,4-pregnadiene-3,20-dione | Generator | 11Β,16α,17α,21-tetrahydroxy-9α-fluoro-1,4-pregnadiene-3,20-dione | Generator | 9-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | Generator | 9-Fluoro-11β,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | Generator | 9a-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | Generator | 9Α-fluoro-11β,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | Generator | 9a-Fluoro-11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione | Generator | 9Α-fluoro-11β,16α,17α,21-tetrahydroxypregna-1,4-diene-3,20-dione | Generator | 9a-Fluoro-16a-hydroxyprednisolone | Generator | 9Α-fluoro-16α-hydroxyprednisolone | Generator | Fluoxiprednisolone | HMDB | Triamcinalone | HMDB | Triamcinolone acetonide | HMDB | Triamcinolone diacetate | HMDB | Triamcinolone hexacetonide | HMDB | Volon | HMDB |
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Chemical Formula | C21H27FO6 |
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Average Molecular Weight | 394.4339 |
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Monoisotopic Molecular Weight | 394.179166801 |
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IUPAC Name | (1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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Traditional Name | (1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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CAS Registry Number | 124-94-7 |
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SMILES | [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |
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InChI Identifier | InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 |
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InChI Key | GFNANZIMVAIWHM-OBYCQNJPSA-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 | - Progestogin-skeleton
- 21-hydroxysteroid
- Pregnane-skeleton
- 20-oxosteroid
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- 9-halo-steroid
- 17-hydroxysteroid
- 16-hydroxysteroid
- 11-hydroxysteroid
- 16-alpha-hydroxysteroid
- 11-beta-hydroxysteroid
- Halo-steroid
- Oxosteroid
- Delta-1,4-steroid
- Alpha-hydroxy ketone
- Cyclic alcohol
- Tertiary alcohol
- Fluorohydrin
- Cyclic ketone
- Halohydrin
- Secondary alcohol
- Ketone
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Primary alcohol
- Alkyl halide
- Organofluoride
- Alcohol
- Alkyl fluoride
- Organohalogen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 274 - 278 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.85 g/L | Not Available | LogP | 0.2 | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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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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Triamcinolone,1TMS,isomer #1 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO | 3387.9 | Semi standard non polar | 33892256 | Triamcinolone,1TMS,isomer #2 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO | 3397.2 | Semi standard non polar | 33892256 | Triamcinolone,1TMS,isomer #3 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO[Si](C)(C)C | 3424.9 | Semi standard non polar | 33892256 | Triamcinolone,1TMS,isomer #4 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO | 3353.2 | Semi standard non polar | 33892256 | Triamcinolone,1TMS,isomer #5 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO)O[Si](C)(C)C | 3367.3 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #1 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO | 3289.6 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #10 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO)O[Si](C)(C)C | 3271.7 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #2 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO | 3373.8 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #3 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO[Si](C)(C)C | 3359.6 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #4 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO)O[Si](C)(C)C | 3310.1 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #5 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO | 3316.1 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #6 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C | 3420.9 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #7 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C | 3338.5 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #8 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO[Si](C)(C)C | 3333.5 | Semi standard non polar | 33892256 | Triamcinolone,2TMS,isomer #9 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3343.9 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #1 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO | 3290.6 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #10 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3241.8 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #2 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO[Si](C)(C)C | 3249.1 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #3 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO)O[Si](C)(C)C | 3213.2 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #4 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C | 3380.2 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #5 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C | 3279.1 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #6 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3268.8 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #7 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C | 3326.7 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #8 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C | 3242.5 | Semi standard non polar | 33892256 | Triamcinolone,3TMS,isomer #9 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3320.5 | Semi standard non polar | 33892256 | Triamcinolone,4TMS,isomer #1 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C | 3301.3 | Semi standard non polar | 33892256 | Triamcinolone,4TMS,isomer #2 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C | 3227.0 | Semi standard non polar | 33892256 | Triamcinolone,4TMS,isomer #3 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3194.3 | Semi standard non polar | 33892256 | Triamcinolone,4TMS,isomer #4 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3271.6 | Semi standard non polar | 33892256 | Triamcinolone,4TMS,isomer #5 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3251.5 | Semi standard non polar | 33892256 | Triamcinolone,5TMS,isomer #1 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3209.8 | Semi standard non polar | 33892256 | Triamcinolone,5TMS,isomer #1 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3388.8 | Standard non polar | 33892256 | Triamcinolone,5TMS,isomer #1 | C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3455.3 | Standard polar | 33892256 | Triamcinolone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 3612.3 | Semi standard non polar | 33892256 | Triamcinolone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3631.5 | Semi standard non polar | 33892256 | Triamcinolone,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3676.3 | Semi standard non polar | 33892256 | Triamcinolone,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F | 3571.3 | Semi standard non polar | 33892256 | Triamcinolone,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3600.8 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F | 3747.4 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 3712.5 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO | 3817.7 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3836.5 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3745.5 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3887.2 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F | 3774.7 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3807.8 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 3813.1 | Semi standard non polar | 33892256 | Triamcinolone,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3811.6 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F | 3955.4 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 3912.7 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 3940.4 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 3881.0 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 4053.2 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3961.6 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3932.8 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 4008.1 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 4007.3 | Semi standard non polar | 33892256 | Triamcinolone,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 3938.1 | Semi standard non polar | 33892256 | Triamcinolone,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 4164.7 | Semi standard non polar | 33892256 | Triamcinolone,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 4084.1 | Semi standard non polar | 33892256 | Triamcinolone,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 4033.1 | Semi standard non polar | 33892256 | Triamcinolone,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 4131.2 | Semi standard non polar | 33892256 | Triamcinolone,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C | 4109.6 | 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 - Triamcinolone GC-MS (Non-derivatized) - 70eV, Positive | splash10-05q9-4958000000-8d5e298bc84911e269f1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Triamcinolone GC-MS (4 TMS) - 70eV, Positive | splash10-014i-1304009000-a6db8dfa34bd6ccf8bd6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Triamcinolone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Triamcinolone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00di-2931000000-ee37afbf8c285181a340 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone LC-ESI-qTof , Positive-QTOF | splash10-006t-3970000000-70c8dcf068945a18ecdd | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone , positive-QTOF | splash10-006t-3970000000-70c8dcf068945a18ecdd | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 30V, Negative-QTOF | splash10-002b-0009000000-139556289d74866f2be3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 20V, Positive-QTOF | splash10-0a70-0296000000-07efad54f91e2f4f8da9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 10V, Positive-QTOF | splash10-004j-0019000000-2a242af1cc09f059e525 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 20V, Negative-QTOF | splash10-0002-0009000000-8c3845c2bd0bb91f6658 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 90V, Positive-QTOF | splash10-00mo-2910000000-8b5e71de002c589e636a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 30V, Positive-QTOF | splash10-020a-0490000000-0f3f7ce5872fa7f7533a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 40V, Positive-QTOF | splash10-0592-0790000000-f2eacbf26900597c87ff | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 10V, Negative-QTOF | splash10-0002-0009000000-471ea538b5d986e0c4df | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 45V, Positive-QTOF | splash10-00dj-1960000000-5d9e6e746dc765305042 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 15V, Negative-QTOF | splash10-0002-0009000000-ce41bd6a5080c4c10c1c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 50V, Positive-QTOF | splash10-0592-0960000000-cd971a61830ca6619b63 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 45V, Positive-QTOF | splash10-00dj-1960000000-b64d7111d5289725129b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 30V, Positive-QTOF | splash10-01rj-0491000000-c7e04bfdda68e0cbc0a7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 40V, Negative-QTOF | splash10-004i-0009000000-a7af8c93633183e5865e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 30V, Negative-QTOF | splash10-002b-0009000000-9f249447972141b9bceb | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 50V, Positive-QTOF | splash10-0592-0960000000-a77f2165c6e21f53b6c3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triamcinolone 15V, Positive-QTOF | splash10-0a4r-0279000000-2f221b536c1c36be4e8c | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triamcinolone 10V, Positive-QTOF | splash10-004j-0009000000-7c85eb6f9e8e9630084d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triamcinolone 20V, Positive-QTOF | splash10-0a4i-6039000000-53d51d2a92776995454c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triamcinolone 40V, Positive-QTOF | splash10-0ap0-2194000000-072453c8d1ed2f28f6f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triamcinolone 10V, Negative-QTOF | splash10-000f-0009000000-35cd67a7424fc78754b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triamcinolone 20V, Negative-QTOF | splash10-0a4i-4009000000-2aa7a537a1470cde7169 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triamcinolone 40V, Negative-QTOF | splash10-0aou-6049000000-68d446beab8eb3cdcbcc | 2016-08-03 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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