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

ChEBI IDCHEBI:133978
ChEBI Name17α-ethynylestradiol 3-sulfate(1−)
Stars
ASCII Name17alpha-ethynylestradiol 3-sulfate(1-)
DefinitionA 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.
Last Modified17 April 2017
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC20H23O5S
Net Charge-1
Average Mass375.466
Monoisotopic Mass375.12717
SMILES[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(OS(=O)(=O)[O-])cc3CC[C@@]21[H]
InChIInChI=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
InChIKeyWLGIWVFFGMPRLM-SLHNCBLASA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
Synonym  Source
17α-ethynylestradiol sulfate(1−)ChEBI
UniProt Name  Source
17α-ethynylestradiol 3-sulfateUniProt
Citations