Marvin  01110816522D          

 29 32  0  0  0  0            999 V2000
   -2.3125    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7414    1.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7414   -0.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5980    1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5980   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.1063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8836    0.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5454    0.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.9313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    3.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    3.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    2.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0445    2.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  9 11  1  0  0  0  0
 11  2  1  0  0  0  0
  2 15  1  0  0  0  0
 19 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 21  1  0  0  0  0
 19  4  1  0  0  0  0
  6 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
 21  7  1  0  0  0  0
 23 21  1  0  0  0  0
 28 23  1  0  0  0  0
 28  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  1  0  0  0
 15 16  1  1  0  0  0
 17 18  2  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <ID>
CHEBI:27709

> <NAME>
poststerone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26215; CHEBI:8344

> <SYNONYM>
Poststerone

> <IUPAC_NAME>
2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione

> <FORMULA>
C21H30O5

> <MASS>
362.45990

> <MONOISOTOPIC_MASS>
362.20932

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1

> <INCHIKEY>
VNLQNGYIXVTQRR-NQPIQAHSSA-N

> <CAS_REGISTRY_NUMBER>
10162-99-9

> <CHEMIDPLUS>
10162-99-9

> <KEGG_COMPOUND_ACCESSION>
C08837

> <KNAPSACK_ACCESSION>
C00003669

$$$$