Ketcher 10081513352D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.8662   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0     0  0
 15 11  1  0     0  0
 15 13  1  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  3  7  1  0     0  0
  4 19  1  0     0  0
 19  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
 11 21  1  0     0  0
 21  8  1  0     0  0
  8 17  1  0     0  0
 17 18  1  0     0  0
 17 13  1  0     0  0
 18  9  1  0     0  0
  9 10  1  0     0  0
 10 13  1  0     0  0
 11 12  1  6     0  0
 13 14  1  6     0  0
 15 16  1  1     0  0
 18 26  1  6     0  0
 18 22  1  0     0  0
 22 24  1  0     0  0
 19 20  2  0     0  0
 22 23  1  0     0  0
 24 25  1  0     0  0
  7 27  1  1     0  0
 17 28  1  1     0  0
M  END
> <ID>
CHEBI:87841

> <NAME>
4-pregnen-20,21-diol-3-one

> <DEFINITION>
A 3-oxo Δ4-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21.

> <STAR>
3

> <SYNONYM>
4-pregnen-20,21-diol-3-one

> <IUPAC_NAME>
20,21-dihydroxypregn-4-en-3-one

> <FORMULA>
C21H32O3

> <MASS>
332.478

> <MONOISOTOPIC_MASS>
332.23514

> <CHARGE>
0

> <SMILES>
C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)O)C)[H])[H]

> <INCHI>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1

> <INCHIKEY>
ZCFUAGVJMSGCHS-FYGMKCHKSA-N

> <REAXYS_REGISTRY_NUMBER>
5582727

> <METACYC_ACCESSION>
CPD-16843

> <PUBMED_CITATION>
18035825

$$$$