CHEBI:4866 - 17β-estradiol 3-sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 17β-estradiol 3-sulfate
ChEBI ID CHEBI:4866
ChEBI ASCII Name 17beta-estradiol 3-sulfate
Definition A steroid sulfate obtained by the formal consensation of sulfuric acid with the 3-hydroxy group of 17β-estradiol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C18H24O5S
Net Charge 0
Average Mass 352.447
Monoisotopic Mass 352.13445
InChI InChI=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
InChIKey QZIGLSSUDXBTLJ-ZBRFXRBCSA-N
SMILES C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O
Roles Classification
Biological Role(s): mammalian metabolite
Any animal metabolite produced during a metabolic reaction in mammals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
(17β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate ChEBI
17β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate IUPAC
estradiol 3-sulphate ChemIDplus
Estradiol-17beta 3-sulfate KEGG COMPOUND
estradiol-3-sulfate ChemIDplus
Manual Xrefs Databases
C08357 KEGG COMPOUND
HMDB0004448 HMDB
LMST05020005 LIPID MAPS
View more database links
Registry Numbers Types Sources
3220773 Reaxys Registry Number Reaxys
3220773 Beilstein Registry Number Beilstein
481-96-9 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16011896 PubMed citation Europe PMC
18694598 PubMed citation Europe PMC
21273638 PubMed citation Europe PMC
21952234 PubMed citation Europe PMC
22570439 PubMed citation Europe PMC
22664257 PubMed citation Europe PMC
Last Modified
22 March 2017