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CHEBI:230829 - 17-Ethynyl-16-fluoroestradiol

ChEBI IDCHEBI:230829
ChEBI Name17-Ethynyl-16-fluoroestradiol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H23FO2
Net Charge0
Average Mass314.400
Monoisotopic Mass314.16821
SMILESC#C[C@]1(O)[C@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyIFDRGXJMFGLUCN-NADOGSGZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
17-Ethynyl-16-fluoroestradiol (CHEBI:230829) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(8R,9S,13S,14S,16R,17R)-17-ethynyl-16-luoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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60705ChemSpider