Ketcher 04172311342D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.2367   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -7.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -7.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -3.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850   -5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5827   -3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -4.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -6.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -6.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -7.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534   -2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0234   -2.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0     0  0
 17 13  1  0     0  0
 13 18  1  1     0  0
 14 13  1  0     0  0
  8 14  1  0     0  0
 15 14  1  0     0  0
 14 23  1  6     0  0
 10  9  1  0     0  0
  8  9  1  0     0  0
 11  9  1  0     0  0
  9 24  1  6     0  0
  7  8  1  0     0  0
  8 22  1  1     0  0
  5 10  1  0     0  0
 10 19  1  1     0  0
  1 10  1  0     0  0
 11 12  1  0     0  0
 16 15  1  0     0  0
  6  7  1  0     0  0
  4  5  2  0     0  0
  6  5  1  0     0  0
 16 17  1  0     0  0
 17 20  1  1     0  0
 27 18  1  0     0  0
  2  1  1  0     0  0
 21 20  1  0     0  0
 26 20  2  0     0  0
  3  4  1  0     0  0
  3  2  1  0     0  0
 28 21  1  0     0  0
 25  3  2  0     0  0
M  END
> <ID>
CHEBI:195166

> <NAME>
18-hydroxydeoxycorticosterone

> <STAR>
2

> <SYNONYM>
18-OH-DOC; 18-hydroxy-11-deoxycorticosterone; 18,21-dihydroxyprogesterone

> <FORMULA>
C21H30O4

> <MASS>
346.467

> <MONOISOTOPIC_MASS>
346.21441

> <CHARGE>
0

> <SMILES>
C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)CO)[H])(CCC2=CC(C1)=O)[H])[H])C

> <INCHI>
InChI=1S/C21H30O4/c1-20-8-6-14(24)10-13(20)2-3-15-16(20)7-9-21(12-23)17(15)4-5-18(21)19(25)11-22/h10,15-18,22-23H,2-9,11-12H2,1H3/t15-,16+,17+,18-,20+,21-/m1/s1

> <INCHIKEY>
VPJHREHKRNIYDB-TZGXILGRSA-N

> <PUBMED_CITATION>
2738055

$$$$