Ketcher 10182110312D 1   1.00000     0.00000     0

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    3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  9 10  2  0     0  0
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 11  5  1  0     0  0
 11 12  1  1     0  0
 11 13  1  0     0  0
 13  2  1  0     0  0
 13 14  1  6     0  0
 13 15  1  0     0  0
 15 16  1  1     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  1     0  0
 18 20  1  0     0  0
 20  2  1  0     0  0
 20 21  1  6     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 18  1  0     0  0
 24 25  1  6     0  0
 24 26  1  0     0  0
 26 27  1  6     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
  4 30  1  1     0  0
M  END
> <ID>
CHEBI:180924

> <NAME>
6beta-hydroxy-20alpha-dihydro-prednisolone

> <DEFINITION>
metabolite of prednisolone

> <STAR>
2

> <FORMULA>
C21H30O6

> <MASS>
378.465

> <MONOISOTOPIC_MASS>
378.20424

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@H](C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@@H](O)CO)O

> <INCHI>
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHIKEY>
QKRMHDGBPFZEAB-CGLLKXTGSA-N

> <PUBMED_CITATION>
25800201

$$$$