Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 19:54:42 UTC |
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Update date | 2020-04-21 18:03:21 UTC |
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Primary ID | FDB112362 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Fluticasone propionate |
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Description | Fluticasone propionate, also known as flovent or cutivate, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Fluticasone propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C25H31F3O5S |
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IUPAC name | (1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate |
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InChI Identifier | InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 |
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InChI Key | WMWTYOKRWGGJOA-CENSZEJFSA-N |
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Isomeric SMILES | [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C |
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Average Molecular Weight | 500.571 |
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Monoisotopic Molecular Weight | 500.184429407 |
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Classification |
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Description | Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 | Steroid esters |
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Direct Parent | Steroid esters |
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Alternative Parents | |
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Substituents | - Steroid ester
- Androgen-skeleton
- Androstane-skeleton
- 3-oxosteroid
- Hydroxysteroid
- 6-halo-steroid
- 9-halo-steroid
- Oxosteroid
- 3-oxo-delta-1,4-steroid
- 11-beta-hydroxysteroid
- 11-hydroxysteroid
- Halo-steroid
- Delta-1,4-steroid
- Cyclic alcohol
- Halohydrin
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Thiocarboxylic acid ester
- Fluorohydrin
- Cyclic ketone
- Carbothioic s-ester
- Sulfenyl compound
- Carboxylic acid derivative
- Thiocarboxylic acid or derivatives
- Monocarboxylic acid or derivatives
- Organosulfur compound
- Alcohol
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Alkyl halide
- Alkyl fluoride
- Organooxygen compound
- Organofluoride
- 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Fluticasone propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-005i-8973700000-7ae41b4f0c6c91175556 | Spectrum | Predicted GC-MS | Fluticasone propionate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-1003-4319060000-b20ab3b8b6ed86e8912c | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - , positive | splash10-03dl-0497100000-b64248896abdef386eaf | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 50V, Positive | splash10-0200-0790000000-4d8a865f47a79975f30a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0490000000-00982c202544f0c432e3 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 50V, Positive | splash10-0200-0790000000-9312e39ae770e7245a53 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-004l-0392000000-35466d5bb70b1d6f1634 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-0197000000-044d3734659c98c68da2 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0025290000-848a15088230876c1818 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-004l-0392000000-01368c6428b545907e1c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0490000000-0fd22d1ac4b72bdebc1f | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zgi-4001930000-a7b82244d5b24f9d8272 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-7092200000-aed6b52e614a380e2097 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0cdi-8096100000-9e0fc4111fc6116e0ea3 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ox-9000100000-17674b637937da23d27e | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03kc-9000200000-0c5158a7b78371629485 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08i0-9003100000-9fa5be631de6c09946db | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uei-0009860000-3f8f57d106338053ebf9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08i9-1009800000-aee94ac4fa03a5892a8b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pc-9447100000-e80928204b8b61c38056 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000400000-1b0cb5667fe2a113acc9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-9001000000-ec0113eb53d740f47bfc | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-5ee0549770ddf526182a | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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