Terminology Service for NFDI4Health
JSON

17alpha-ethynylestradiol 3-sulfate

Go to external page http://purl.obolibrary.org/obo/CHEBI_136600

A steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group.

Term info

Label

17alpha-ethynylestradiol 3-sulfate

Synonyms
  • (17alpha)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl hydrogen sulfate
database cross reference
Subsets

3_STAR

IUPAC NAME
(17alpha)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl hydrogen sulfate [ IUPAC ]

charge

0

formula

C20H24O5S

has obo namespace

chebi_ontology

has related synonym

17alpha-ethynylestradiol sulfate, Ethinylestradiol-3-sulfate, 17alpha-ethinylestradiol 3-sulfate, Ethinyl estradiol sulfonate, Ethynylestradiol sulphate, Ethinyl estradiol sulfate

id

CHEBI:136600

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

mass

376.468

monoisotopicmass

376.13445

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]