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CHEBI:183846 - 17-alpha-Ethinylestradiol

ChEBI IDCHEBI:183846
ChEBI Name17-alpha-Ethinylestradiol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H24O2
Net Charge0
Average Mass296.410
Monoisotopic Mass296.17763
SMILES[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])CCC1(C)[C@@](O)(C#C)CC[C@]12[H]
InChIInChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20-/m1/s1
InChIKeyBFPYWIDHMRZLRN-LXKKFAQKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3487) Strain: C57BL [EFO:0005181]
ChEBI Ontology
Outgoing Relation(s)
17-alpha-Ethinylestradiol (CHEBI:183846) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(8R,9S,14S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Manual XrefsDatabases
68703267ChemSpider