Marvin  04101310172D          

 29 32  0  0  1  0            999 V2000
   19.3080  -21.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089  -22.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3080  -20.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8089  -19.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7929  -20.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799  -21.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0944  -20.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0944  -22.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799  -22.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6654  -21.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6654  -22.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9511  -21.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089  -21.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8089  -20.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0944  -21.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0944  -21.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5233  -20.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5233  -19.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5233  -21.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5233  -21.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2365  -22.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9511  -22.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799  -20.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224  -19.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3080  -19.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799  -19.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5935  -18.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224  -18.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224  -17.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  0  0  0  0
  7 26  1  1  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <ID>
CHEBI:8378

> <NAME>
prednisolone

> <DEFINITION>
A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding β-hydroxy group. It is a drug metabolite of prednisone.

> <STAR>
3

> <SYNONYM>
metacortandralone; hydroretrocortine; Delta(1)-hydrocortisone; Delta(1)-dehydrohydrocortisone; Delta(1)-dehydrocortisol; 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene; 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol; 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione; (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione

> <IUPAC_NAME>
11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione

> <INN>
prednisolonum; prednisolone; prednisolone; prednisolona

> <FORMULA>
C21H28O5

> <MASS>
360.44400

> <MONOISOTOPIC_MASS>
360.19367

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO

> <INCHI>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHIKEY>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1354103

> <CAS_REGISTRY_NUMBER>
50-24-8

> <REAXYS_REGISTRY_NUMBER>
1354103

> <CHEMIDPLUS>
50-24-8

> <DRUGBANK_ACCESSION>
DB00860

> <KEGG_COMPOUND_ACCESSION>
C07369

> <KEGG_DRUG_ACCESSION>
D00472

> <WIKIPEDIA_ACCESSION>
Prednisolone

> <PUBMED_CITATION>
11294518; 23625982; 24392764

$$$$