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CHEBI:4866 - 17β-estradiol 3-sulfate

ChEBI IDCHEBI:4866
ChEBI Name17β-estradiol 3-sulfate
Stars
ASCII Name17beta-estradiol 3-sulfate
DefinitionA steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17β-estradiol.
Last Modified20 November 2019
DownloadsMolfile
FormulaC18H24O5S
Net Charge0
Average Mass352.452
Monoisotopic Mass352.13444
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)/t14-,15-,16+,17+,18+/m1/s1
InChIKeyQZIGLSSUDXBTLJ-ZBRFXRBCSA-N
Roles Classification
Biological Role:
mammalian metabolite  Any animal metabolite produced during a metabolic reaction in mammals.
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-sulfate (CHEBI:4866) has functional parent 17β-estradiol (CHEBI:16469)
17β-estradiol 3-sulfate (CHEBI:4866) has role mammalian metabolite (CHEBI:75768)
17β-estradiol 3-sulfate (CHEBI:4866) is a 17β-hydroxy steroid (CHEBI:35343)
17β-estradiol 3-sulfate (CHEBI:4866) is a steroid sulfate (CHEBI:16158)
17β-estradiol 3-sulfate (CHEBI:4866) is conjugate acid of 17β-estradiol 3-sulfate(1−) (CHEBI:136582)
Incoming Relation(s)
17β-estradiol 3-sulfate(1−) (CHEBI:136582) is conjugate base of 17β-estradiol 3-sulfate (CHEBI:4866)
IUPAC Name 
17β-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate
Synonyms  Source
Estradiol-17beta 3-sulfateKEGG COMPOUND
estradiol-3-sulfateChemIDplus
estradiol 3-sulphateChemIDplus
(17β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfateChEBI
17β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfateIUPAC
Manual XrefsDatabases
C08357KEGG COMPOUND
LMST05020005LIPID MAPS
HMDB0004448HMDB
Registry NumbersSources
Reaxys:3220773Reaxys
CAS:481-96-9ChemIDplus
Citations