Marvin  07170817312D          

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M  END
> <ID>
CHEBI:4903

> <NAME>
17alpha-ethynylestradiol

> <DEFINITION>
A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a  xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration.

> <STAR>
3

> <SYNONYM>
Ethynyl estradiol; ethinyloestradiol; Ethinylestradiol; Ethinyl estradiol; 17-alpha-ethynylestradiol; 17alpha-Ethinyl estradiol; 17-ethinylestradiol; 17-ethinyl-3,17-oestradiol; 17-ethinyl-3,17-estradiol

> <IUPAC_NAME>
17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol

> <FORMULA>
C20H24O2

> <MASS>
296.40336

> <MONOISOTOPIC_MASS>
296.17763

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21

> <INCHI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHIKEY>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2419975

> <CAS_REGISTRY_NUMBER>
57-63-6

> <REAXYS_REGISTRY_NUMBER>
2419975

> <CHEMIDPLUS>
57-63-6

> <DRUGBANK_ACCESSION>
DB00977

> <KEGG_COMPOUND_ACCESSION>
C07534

> <KEGG_DRUG_ACCESSION>
D00554

> <LINCS_ACCESSION>
LSM-5593

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02010036

> <PUBMED_CITATION>
20189629

$$$$