Marvin  10020614272D          

 30 33  0  0  1  0            999 V2000
    0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2137    1.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 21  1  0  0  0  0
 21  8  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 27  1  6  0  0  0
 18 23  1  0  0  0  0
 23 25  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 17 28  1  1  0  0  0
 28 29  2  0  0  0  0
  7 30  1  1  0  0  0
M  END
> <ID>
CHEBI:27584

> <NAME>
aldosterone

> <DEFINITION>
A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40919; CHEBI:2563; CHEBI:22306

> <SYNONYM>
aldosterone; ALDOSTERONE; Aldosterone; 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al; (11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al; (+)-aldosterone

> <IUPAC_NAME>
11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al

> <FORMULA>
C21H28O5

> <MASS>
360.44400

> <MONOISOTOPIC_MASS>
360.19367

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO

> <INCHI>
InChI=1S/C21H28O5/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/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHIKEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3224996

> <CAS_REGISTRY_NUMBER>
52-39-1

> <REAXYS_REGISTRY_NUMBER>
3224996

> <CHEMIDPLUS>
52-39-1

> <DRUGBANK_ACCESSION>
DB04630

> <KEGG_COMPOUND_ACCESSION>
C01780

> <LINCS_ACCESSION>
LSM-42770

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030026

> <NIST_CHEMISTRY_WEBBOOK>
52-39-1

> <PDBECHEM_ACCESSION>
AS4

> <WIKIPEDIA_ACCESSION>
Aldosterone

> <PUBMED_CITATION>
10438974

$$$$