Ketcher 08241517352D 1   1.00000     0.00000     0

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 22 20  1  0     0  0
 22  1  1  0     0  0
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 16  2  1  0     0  0
 20  3  1  0     0  0
 20  4  1  0     0  0
  5  1  1  0     0  0
 18  6  1  0     0  0
 18  7  1  0     0  0
  2  8  1  0     0  0
  3  9  2  0     0  0
  6 10  2  0     0  0
  6 11  1  0     0  0
 10 12  1  0     0  0
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 12 14  2  0     0  0
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  3  5  1  0     0  0
  4  7  1  0     0  0
  8 10  1  0     0  0
 13 14  1  0     0  0
 16 17  1  1     0  0
 18 19  1  6     0  0
 20 21  1  1     0  0
 22 23  1  6     0  0
  8 24  1  6     0  0
M  END
> <ID>
CHEBI:87605

> <NAME>
6alpha-hydroxyestrone

> <DEFINITION>
A 6α-hydroxy steroid that is estrone substituted by an α-hydroxy group at position 6.

> <STAR>
3

> <SYNONYM>
6alpha-hydroxyestrone; 3,6alpha-dihydroxy-estra-1,3,5(10)-trien-17-one; (6alpha)-3,6-dihydroxyestra-1,3,5(10)-trien-17-one

> <IUPAC_NAME>
3,6alpha-dihydroxyestra-1,3,5(10)-trien-17-one

> <FORMULA>
C18H22O3

> <MASS>
286.36550

> <MONOISOTOPIC_MASS>
286.15689

> <CHARGE>
0

> <SMILES>
C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O

> <INCHI>
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1

> <INCHIKEY>
HTORTGVWUGQTHQ-WUAUYOTNSA-N

> <CAS_REGISTRY_NUMBER>
1476-78-4

> <REAXYS_REGISTRY_NUMBER>
5974572

> <CHEMIDPLUS>
1476-78-4

> <PUBMED_CITATION>
12865317; 14238849; 6362088

$$$$