CHEBI:136600 - 17α-ethynylestradiol 3-sulfate

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ChEBI Name 17α-ethynylestradiol 3-sulfate
ChEBI ID CHEBI:136600
ChEBI ASCII Name 17alpha-ethynylestradiol 3-sulfate
Definition A steroid sulfate that is 17α-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H24O5S
Net Charge 0
Average Mass 376.468
Monoisotopic Mass 376.13445
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)/t16-,17-,18+,19+,20+/m1/s1
InChIKey WLGIWVFFGMPRLM-SLHNCBLASA-N
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]
Roles Classification
Biological Role(s): estrogen
A hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. The oestrogens that occur naturally in the body, notably estrone, estradiol, estriol, and estetrol are steroids. Other compounds with oestrogenic activity are produced by plants (phytoestrogens) and fungi (mycoestrogens); synthetic compounds with oestrogenic activity are known as xenoestrogens.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 17α-ethynylestradiol 3-sulfate (CHEBI:136600) has functional parent 17α-ethynylestradiol (CHEBI:4903)
17α-ethynylestradiol 3-sulfate (CHEBI:136600) has role antineoplastic agent (CHEBI:35610)
17α-ethynylestradiol 3-sulfate (CHEBI:136600) has role estrogen (CHEBI:50114)
17α-ethynylestradiol 3-sulfate (CHEBI:136600) is a 17β-hydroxy steroid (CHEBI:35343)
17α-ethynylestradiol 3-sulfate (CHEBI:136600) is a steroid sulfate (CHEBI:16158)
17α-ethynylestradiol 3-sulfate (CHEBI:136600) is conjugate acid of 17α-ethynylestradiol 3-sulfate(1−) (CHEBI:133978)
Incoming 17α-ethynylestradiol 3-sulfate(1−) (CHEBI:133978) is conjugate base of 17α-ethynylestradiol 3-sulfate (CHEBI:136600)
IUPAC Name
(17α)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl hydrogen sulfate
Synonyms Sources
17α-ethinylestradiol 3-sulfate ChEBI
17α-ethynylestradiol sulfate ChEBI
Ethinyl estradiol sulfate ChemIDplus
Ethinyl estradiol sulfonate ChemIDplus
Ethinylestradiol-3-sulfate ChemIDplus
Ethynylestradiol sulphate ChemIDplus
Registry Numbers Types Sources
24560-70-1 CAS Registry Number ChemIDplus
5632104 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
21 March 2017