| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:03:52 UTC |
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| Update Date | 2016-08-01 19:18:27 UTC |
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| Lmdb | LMDB00882 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Fluorometholone Acetate |
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| Description | fluorometholone acetate, also known as flarex, 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. fluorometholone acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone | ChEBI | | 9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 17-acetate | ChEBI | | Flarex | ChEBI | | Fluorometholone 17-acetate | ChEBI | | 6a-Methyl-9a-fluoro-17-acetoxy-21-deoxyprednisolone | Generator | | 6Α-methyl-9α-fluoro-17-acetoxy-21-deoxyprednisolone | Generator | | 9-Fluoro-11b,17-dihydroxy-6a-methylpregna-1,4-diene-3,20-dione 17-acetate | Generator | | 9-Fluoro-11b,17-dihydroxy-6a-methylpregna-1,4-diene-3,20-dione 17-acetic acid | Generator | | 9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 17-acetic acid | Generator | | 9-Fluoro-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione 17-acetate | Generator | | 9-Fluoro-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione 17-acetic acid | Generator | | Fluorometholone 17-acetic acid | Generator | | Fluorometholone acetic acid | Generator |
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| Chemical Formula | C24H31FO5 |
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| Average Molecular Weight | 418.505 |
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| Monoisotopic Molecular Weight | 418.215552261 |
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| IUPAC Name | (1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate |
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| Traditional Name | (1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])C[C@]([H])(C)C2=CC(=O)C=C[C@]12C |
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| InChI Identifier | InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 |
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| InChI Key | YRFXGQHBPBMFHW-SBTZIJSASA-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
- Steroid ester
- 20-oxosteroid
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Oxosteroid
- 9-halo-steroid
- Halo-steroid
- Hydroxysteroid
- Delta-1,4-steroid
- Alpha-acyloxy ketone
- Cyclic alcohol
- Carboxylic acid ester
- Cyclic ketone
- Fluorohydrin
- Secondary alcohol
- Halohydrin
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organofluoride
- Alkyl fluoride
- Organohalogen compound
- Alkyl halide
- 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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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gdi-0008900000-181491b0bb6caddbc369 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0129200000-d5482c6b974f93505e0b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kar-0593000000-69d47c883031becb30cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3006900000-9fd85aeafc1f7b9ef259 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-2009100000-a0d8dd4877ac8751b525 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-8009000000-0efb1acad32e71615d7e | Spectrum |
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