29 33  0  0  1  0  0  0  0  0999 V2000
   21.0972  -20.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0972  -22.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2751  -23.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4530  -22.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4530  -20.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2751  -20.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6309  -23.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8088  -22.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8088  -20.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8088  -18.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6309  -18.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3424  -20.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3424  -18.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1645  -18.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6335  -21.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0137  -21.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8597  -19.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0137  -17.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4500  -19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8777  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300  -18.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5549  -18.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5548  -16.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1645  -16.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3300  -17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.5175  -15.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 12 17  1  0     0  0
 10 18  1  6     0  0
 11 19  1  6     0  0
  9 20  1  1     0  0
 12 21  1  1     0  0
  5 22  1  1     0  0
  2 23  2  0     0  0
 14 24  2  0     0  0
 16 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 17 27  2  0     0  0
 16 28  1  6     0  0
 26 29  2  0     0  0
M  END
> <ID>
CHEBI:34173

> <NAME>
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone

> <STAR>
2

> <SYNONYM>
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone

> <FORMULA>
C21H24O4

> <MASS>
340.414

> <MONOISOTOPIC_MASS>
340.16746

> <CHARGE>
0

> <SMILES>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H]1OC(=O)C=C21

> <INCHI>
InChI=1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1

> <INCHIKEY>
RBULKOMEEZXUGR-BIOQOPCMSA-N

> <CAS_REGISTRY_NUMBER>
337-68-8

> <KEGG_COMPOUND_ACCESSION>
C14637

$$$$