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CHEBI:166765 - 2-Hydroxyethinylestradiol

ChEBI IDCHEBI:166765
ChEBI Name2-Hydroxyethinylestradiol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H24O3
Net Charge0
Average Mass312.409
Monoisotopic Mass312.17254
SMILES[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3cc(O)c(O)cc3CC[C@@]21[H]
InChIInChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3/t13-,14+,16-,19-,20-/m0/s1
InChIKeyKQJCDKMHNQVWDV-BKRJIHRRSA-N
ChEBI Ontology
Outgoing Relation(s)
2-Hydroxyethinylestradiol (CHEBI:166765) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-triol
Manual XrefsDatabases
32821164ChemSpider
Registry NumbersSources
CAS:50394-89-3ChemIDplus