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CHEBI:136582 - 17β-estradiol 3-sulfate(1−)

ChEBI IDCHEBI:136582
ChEBI Name17β-estradiol 3-sulfate(1−)
Stars
ASCII Name17beta-estradiol 3-sulfate(1-)
DefinitionA steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17β-estradiol 3-sulfate; major species at pH 7.3.
Last Modified22 March 2017
Submitternhn
DownloadsMolfile
FormulaC18H23O5S
Net Charge-1
Average Mass351.444
Monoisotopic Mass351.12717
SMILES[H][C@@]12CCc3cc(OS(=O)(=O)[O-])ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,17+,18+/m1/s1
InChIKeyQZIGLSSUDXBTLJ-ZBRFXRBCSA-M
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-sulfate(1−) (CHEBI:136582) is a estrane conjugate (CHEBI:167107)
17β-estradiol 3-sulfate(1−) (CHEBI:136582) is a steroid sulfate oxoanion (CHEBI:59696)
17β-estradiol 3-sulfate(1−) (CHEBI:136582) is conjugate base of 17β-estradiol 3-sulfate (CHEBI:4866)
Incoming Relation(s)
17β-estradiol 3-sulfate (CHEBI:4866) is conjugate acid of 17β-estradiol 3-sulfate(1−) (CHEBI:136582)
IUPAC Name 
17β-hydroxyestra-1(10),2,4-trien-3-yl sulfate
Synonym  Source
(17β)-17-hydroxyestra-1(10),2,4-trien-3-yl sulfateChEBI
UniProt Name  Source
17β-estradiol 3-sulfateUniProt
Registry NumbersSources
Reaxys:3705507Reaxys
Citations