Marvin  04160809082D          

 23 26  0  0  1  0            999 V2000
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9281    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4291    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    2.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9  3  1  0  0  0  0
 22  9  1  0  0  0  0
  9 18  1  1  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  6  0  0  0
 22 11  1  0  0  0  0
 14 11  1  0  0  0  0
 20 12  1  0  0  0  0
 12 16  1  1  0  0  0
 12 14  1  0  0  0  0
 20 13  1  0  0  0  0
 13 15  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  6  0  0  0
M  END
> <ID>
CHEBI:16469

> <NAME>
17beta-estradiol

> <DEFINITION>
The 17β-isomer of estradiol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23963; CHEBI:42475; CHEBI:4864; CHEBI:14219

> <SYNONYM>
Estradiol-17beta; Estradiol-17beta; ESTRADIOL; Estradiol; cis-estradiol; beta-Estradiol; 17beta-oestradiol; 17beta-estradiol; 17-beta-estradiol; 17beta-estra-1,3,5(10)-triene-3,17-diol; 17beta oestradiol; (17beta)-estra-1,3,5(10)-triene-3,17-diol

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

> <FORMULA>
C18H24O2

> <MASS>
272.38200

> <MONOISOTOPIC_MASS>
272.17763

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <INCHIKEY>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1914275

> <CAS_REGISTRY_NUMBER>
50-28-2

> <GMELIN_REGISTRY_NUMBER>
290805

> <REAXYS_REGISTRY_NUMBER>
1914275

> <CHEMIDPLUS>
50-28-2

> <DRUGBANK_ACCESSION>
DB00783

> <KEGG_COMPOUND_ACCESSION>
C00951

> <KEGG_DRUG_ACCESSION>
D00105

> <LINCS_ACCESSION>
LSM-2421

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02010001

> <NIST_CHEMISTRY_WEBBOOK>
50-28-2

> <PDBECHEM_ACCESSION>
EST

> <WIKIPEDIA_ACCESSION>
Estradiol

> <PUBMED_CITATION>
10438974; 10585175; 10843196; 11703424; 14681337; 16313478; 17124377; 1777462; 23901460; 24134630; 24449492; 3621671; 8098802; 8567793

$$$$