Marvin  02280622032D          

 27 30  0  0  1  0            999 V2000
   -0.4438    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.2922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8728   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -1.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -0.0547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4438   -0.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.0547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9851   -0.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -0.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2706    0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1583    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    0.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9851    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    1.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7801    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14  1  1  0  0  0  0
 18 16  1  0  0  0  0
 18  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
  1  5  1  0  0  0  0
 16 22  1  0  0  0  0
 16  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 22 24  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3  7  1  0  0  0  0
  5 22  1  0  0  0  0
  9 11  1  0  0  0  0
 24 10  1  0  0  0  0
  3 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 26  1  1  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <ID>
CHEBI:30154

> <NAME>
5beta-pregnane-3,20-dione

> <DEFINITION>
A C21-steroid that is 5β-pregnane with oxo groups at positions 3 and 20.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41572; CHEBI:2151; CHEBI:12180

> <SYNONYM>
5beta-Pregnane-3,20-dione; 5-beta-pregnan-3,20-dione; 5beta-dihydroprogesterone; 3,20-pregnanedione; (5BETA)-PREGNANE-3,20-DIONE

> <IUPAC_NAME>
5beta-pregnane-3,20-dione

> <FORMULA>
C21H32O2

> <MASS>
316.47760

> <MONOISOTOPIC_MASS>
316.24023

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2

> <INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHIKEY>
XMRPGKVKISIQBV-XWOJZHJZSA-N

> <CAS_REGISTRY_NUMBER>
128-23-4

> <REAXYS_REGISTRY_NUMBER>
2058507

> <CHEMIDPLUS>
128-23-4

> <DRUGBANK_ACCESSION>
DB07557

> <KEGG_COMPOUND_ACCESSION>
C05479

> <PDBECHEM_ACCESSION>
CI2

> <PUBMED_CITATION>
11292466; 12798477

$$$$