Mrv0541 01151410102D          

 20 21  0  0  0  0            999 V2000
   18.7304   -6.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4449   -6.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7302   -5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4446   -5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1593   -6.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1593   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8737   -5.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0160   -6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0160   -7.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7306   -8.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4450   -7.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3014   -6.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5870   -6.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8728   -8.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5875   -9.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8728   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5872   -7.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3019   -8.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1584   -9.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 12 18  1  0  0  0  0
 19 12  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <ID>
CHEBI:41922

> <NAME>
diethylstilbestrol

> <DEFINITION>
An olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4531; CHEBI:41920

> <SYNONYM>
trans-Diethylstilboesterol; trans-Diethylstilbestrol; trans-Diethylstilbesterol; trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol; Diethylstilbestrol; DES; alpha,alpha'-diethyl-(E)-4,4'-stilbenediol; 4,4'-dihydroxy-alpha,beta-diethylstilbene; (E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol; (E)-3,4-bis(4-hydroxyphenyl)-3-hexene

> <IUPAC_NAME>
4,4'-(3E)-hex-3-ene-3,4-diyldiphenol

> <INN>
dietilestilbestrol; diethylstilbestrolum; diethylstilbestrol; diethylstilbestrol

> <BRAND_NAME>
Distilbene

> <FORMULA>
C18H20O2

> <MASS>
268.35020

> <MONOISOTOPIC_MASS>
268.14633

> <CHARGE>
0

> <SMILES>
CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1

> <INCHI>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

> <INCHIKEY>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2056095

> <CAS_REGISTRY_NUMBER>
56-53-1

> <CHEMIDPLUS>
56-53-1

> <DRUGBANK_ACCESSION>
DB00255

> <KEGG_COMPOUND_ACCESSION>
C07620

> <KEGG_DRUG_ACCESSION>
D00577

> <NIST_CHEMISTRY_WEBBOOK>
56-53-1

> <PDBECHEM_ACCESSION>
DES

> <WIKIPEDIA_ACCESSION>
Diethylstilbestrol

> <PUBMED_CITATION>
12877905; 15322263; 16665969; 19303142; 21795073; 21852823; 24247716; 25934356; 28461243; 29344720; 29609831; 29658110; 30049842; 30153466; 30594671; 30685453; 30758926; 30866048; 31119342; 31119346; 31247589; 31259848; 31280197; 31283846; 31300300; 8832405; 9202463

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