ChEBI
  Marvin  09080516362D          

 29 32  0  0  1  0            999 V2000
    4.4444   -4.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -6.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -6.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -4.7816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8642   -4.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1668   -4.8065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8642   -3.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5866   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -3.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3089   -4.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7287   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064   -3.1376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2840   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -3.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -5.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -5.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -6.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -2.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555   -2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  1  0  0  0
 14 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 23  1  6  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  1  0  0  0  0
  9 24  1  6  0  0  0
  7  8  1  0  0  0  0
  8 22  1  1  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  1  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  1  0  0  0
 28 18  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
 26 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 29 21  1  0  0  0  0
 25  3  2  0  0  0  0
M  END
> <ID>
CHEBI:16485

> <NAME>
18-hydroxycorticosterone

> <DEFINITION>
A 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19177; CHEBI:11343; CHEBI:795; CHEBI:57789

> <SYNONYM>
18-hydroxycorticosterone; 18-Hydroxycorticosterone

> <IUPAC_NAME>
11beta,18,21-trihydroxypregn-4-ene-3,20-dione

> <FORMULA>
C21H30O5

> <MASS>
362.45990

> <MONOISOTOPIC_MASS>
362.20932

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO

> <INCHI>
InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHIKEY>
HFSXHZZDNDGLQN-ZVIOFETBSA-N

> <CAS_REGISTRY_NUMBER>
561-65-9

> <REAXYS_REGISTRY_NUMBER>
5621578

> <CHEMIDPLUS>
561-65-9

> <KEGG_COMPOUND_ACCESSION>
C01124

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030091

> <METACYC_ACCESSION>
18-HYDROXYCORTICOSTERONE

> <WIKIPEDIA_ACCESSION>
18-Hydroxycorticosterone

> <PUBMED_CITATION>
12505784; 22238407

$$$$