CHEBI:133978 - 17α-ethynylestradiol 3-sulfate(1−)

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ChEBI Name 17α-ethynylestradiol 3-sulfate(1−) ChEBI ID CHEBI:133978 ChEBI ASCII Name 17alpha-ethynylestradiol 3-sulfate(1-) Definition A steroid sulfate oxoanion that is the conjugate base of 17α-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter AnneNiknejad Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H23O5S Net Charge -1 Average Mass 375.460 Monoisotopic Mass 375.12717 InChI InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1 InChIKey WLGIWVFFGMPRLM-SLHNCBLASA-M SMILES C1=C(OS([O-])(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H] ChEBI Ontology Outgoing 17α-ethynylestradiol 3-sulfate(1−) (CHEBI:133978) is a steroid sulfate oxoanion (CHEBI:59696) 17α-ethynylestradiol 3-sulfate(1−) (CHEBI:133978) is conjugate base of 17α-ethynylestradiol 3-sulfate (CHEBI:136600) Incoming 17α-ethynylestradiol 3-sulfate (CHEBI:136600) is conjugate acid of 17α-ethynylestradiol 3-sulfate(1−) (CHEBI:133978) IUPAC Name (17α)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl sulfate Synonyms Sources 17α-ethynylestradiol 3-sulfate UniProt 17α-ethynylestradiol sulfate(1−) ChEBI Citation Type Source 15483193 PubMed citation SUBMITTER Last Modified 17 April 2017