29 32  0  0  1  0  0  0  0  0999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6637  -22.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0204  -20.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5800  -22.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3715  -20.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4552  -19.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6754  -18.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3715  -22.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2876  -20.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9189  -16.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2876  -22.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0087  -16.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6813  -19.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5683  -21.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7885  -21.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7943  -17.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6886  -16.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0654  -22.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3454  -18.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2712  -17.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4728  -23.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  0     0  0
  5 12  1  1     0  0
  6 13  1  0     0  0
  7 14  1  0     0  0
  8 15  1  0     0  0
 10 16  1  0     0  0
 11 17  1  0     0  0
 14 18  1  1     0  0
 16 19  1  0     0  0
 18 20  1  0     0  0
  7 13  1  0     0  0
  9 10  1  0     0  0
 14 15  1  0     0  0
 17 19  1  0     0  0
  1 21  1  1     0  0
  2 22  1  6     0  0
  3 23  1  6     0  0
  7 24  1  1     0  0
 18 25  2  0     0  0
 19 26  1  6     0  0
  6 27  1  1     0  0
 14 28  1  6     0  0
 10 29  1  1     0  0
M  END
> <ID>
CHEBI:79904

> <NAME>
3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one

> <STAR>
2

> <SYNONYM>
Tetrahydro-21-deoxycortisol

> <FORMULA>
C21H34O4

> <MASS>
350.49230

> <MONOISOTOPIC_MASS>
350.24571

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1

> <INCHIKEY>
VHYUGQIWISVBRT-SUTVCERISA-N

> <KEGG_COMPOUND_ACCESSION>
C15403

$$$$