Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4)transporters (3) Show 7 proteins XML

enzymes (4)transporters (3) Show 7 proteins

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014565

Secondary Accession Numbers

HMDB14565

Metabolite Identification

Common Name

Spironolactone

Description

A potassium sparing diuretic that acts by antagonism of aldosterone in the distal renal tubules. It is used mainly in the treatment of refractory edema in patients with congestive heart failure, nephrotic syndrome, or hepatic cirrhosis. Its effects on the endocrine system are utilized in the treatments of hirsutism and acne but they can lead to adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p827)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

421
  Mrv0541 02231214402D          

 33 37  0  0  1  0            999 V2000
    3.0788   -0.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -2.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    3.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5392   -1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5392   -0.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -2.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2537    0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  9  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  1  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 20  1  0  0  0  0
 16 33  1  1  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0014565
     RDKit          3D
Spironolactone
 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.4835    3.2364    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.0852    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8570    3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    1.0180    1.8499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.5144    0.1990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3963    1.3439   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.0748   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.2919   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.6346   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.7918   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -2.7871   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -2.3348    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -1.1685   -0.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8229   -1.6459   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.8463   -0.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5799   -1.5919   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.3447   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.1049   -0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3439    0.6925   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.7530    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6248    2.1202    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.8593    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.4937    0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8970   -0.4737    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.3138    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -0.3715   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.4766   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.7069   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.6267   -0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6559    3.5545    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    2.9179    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    4.0806    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    2.5559    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.0468   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.4601   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.5379   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -3.2151   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -3.6237    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -1.9681    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -3.1627    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.6931   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -2.6432   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.9185   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.1405    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -2.6996   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.3252   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.7751   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -1.9035    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    1.6592   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.8937   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.0041   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    0.2206    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    2.5666    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.8088   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.7574    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    2.6486    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1117    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -1.0525    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -2.2453    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -1.5860    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.8635   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29  5  1  0
 13  7  1  0
 29 15  1  0
 23 18  1  0
 23 28  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  1
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 29 61  1  6
M  END

421
  Mrv0541 02231214402D          

 33 37  0  0  1  0            999 V2000
    3.0788   -0.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -2.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    3.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5392   -1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5392   -0.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -2.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2537    0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  9  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  1  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 20  1  0  0  0  0
 16 33  1  1  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014565

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
LXMSZDCAJNLERA-ZHYRCANASA-N

> <FORMULA>
C24H32O4S

> <MOLECULAR_WEIGHT>
416.573

> <EXACT_MASS>
416.202130202

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03434296313123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-6'-ene-5,5'-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.6367545773333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.00608572652376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881649136089588

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
113.50429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spironolactone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014565
     RDKit          3D
Spironolactone
 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.4835    3.2364    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.0852    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8570    3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    1.0180    1.8499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.5144    0.1990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3963    1.3439   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.0748   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.2919   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.6346   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.7918   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -2.7871   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -2.3348    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -1.1685   -0.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8229   -1.6459   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.8463   -0.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5799   -1.5919   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.3447   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.1049   -0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3439    0.6925   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.7530    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6248    2.1202    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.8593    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.4937    0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8970   -0.4737    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.3138    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -0.3715   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.4766   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.7069   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.6267   -0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6559    3.5545    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    2.9179    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    4.0806    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    2.5559    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.0468   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.4601   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.5379   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -3.2151   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -3.6237    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -1.9681    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -3.1627    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.6931   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -2.6432   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.9185   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.1405    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -2.6996   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.3252   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.7751   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -1.9035    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    1.6592   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.8937   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.0041   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    0.2206    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    2.5666    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.8088   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.7574    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    2.6486    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1117    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -1.0525    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -2.2453    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -1.5860    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.8635   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29  5  1  0
 13  7  1  0
 29 15  1  0
 23 18  1  0
 23 28  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  1
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 29 61  1  6
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 421                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       5.747  -0.579   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      11.017  -4.222   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.146  -5.953   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.889   6.659   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.387   1.715   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.807  -2.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.473  -2.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.473  -0.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.485  -4.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.807   0.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.141  -2.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.338  -3.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.832   1.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.141  -0.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.962  -4.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.072   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.324  -3.152   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.162  -5.887   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.449   2.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.060   1.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.298   2.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.159   1.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.494  -6.659   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.641  -5.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.323   4.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.436   4.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.883   5.119   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.405   0.176   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.080  -0.610   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.347  -1.614   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.411  -1.198   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      10.879   0.804   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.999   0.812   0.000  0.00  0.00           H+0
CONECT    1   16   28                                                       
CONECT    2    9   24                                                       
CONECT    3   24                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7    9   11   17                                             
CONECT    7    6    8   12   30                                             
CONECT    8    7   10   16   31                                             
CONECT    9    2    6   15   18                                             
CONECT   10    8   13   14   32                                             
CONECT   11    6   14                                                       
CONECT   12    7   15                                                       
CONECT   13   10   19   21   22                                             
CONECT   14   10   11                                                       
CONECT   15    9   12                                                       
CONECT   16    1    8   20   33                                             
CONECT   17    6                                                            
CONECT   18    9   23                                                       
CONECT   19   13   20   26                                                  
CONECT   20   16   19                                                       
CONECT   21   13   25                                                       
CONECT   22   13                                                            
CONECT   23   18   24                                                       
CONECT   24    2    3   23                                                  
CONECT   25   21   27                                                       
CONECT   26   19   27                                                       
CONECT   27    4   25   26                                                  
CONECT   28    1    5   29                                                  
CONECT   29   28                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   16                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0014565
HETATM    1  C1  UNL     1      -3.484   3.236   1.764  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.986   2.085   2.546  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.410   1.857   3.658  1.00  0.00           O  
HETATM    4  S1  UNL     1      -1.745   1.018   1.850  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.264   1.514   0.199  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.396   1.344  -0.799  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.831  -0.075  -0.678  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.140  -0.292  -0.498  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.672  -1.635  -0.367  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.896  -1.792  -0.172  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.757  -2.787  -0.468  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.406  -2.335   0.052  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.850  -1.168  -0.755  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.823  -1.646  -2.210  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.509  -0.846  -0.235  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.580  -1.592  -0.975  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.946  -1.345  -0.399  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.229   0.105  -0.291  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.344   0.692  -1.679  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.112   0.753   0.503  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.625   2.120   0.730  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.077   1.859   1.099  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.424   0.494   0.488  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.897  -0.474   1.502  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.951  -1.314   0.818  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.442  -0.372  -0.228  1.00  0.00           C  
HETATM   27  O3  UNL     1       6.477  -0.477  -0.949  1.00  0.00           O  
HETATM   28  O4  UNL     1       4.573   0.707  -0.328  1.00  0.00           O  
HETATM   29  C24 UNL     1      -0.139   0.627  -0.285  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.656   3.555   1.093  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.381   2.918   1.218  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.807   4.081   2.419  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.893   2.556   0.134  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.215   2.047  -0.679  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.906   1.460  -1.811  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.832   0.538  -0.445  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.687  -3.215  -1.481  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.071  -3.624   0.198  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.579  -1.968   1.083  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.693  -3.163   0.097  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.872  -1.693  -2.566  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.329  -2.643  -2.192  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.304  -0.918  -2.860  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.418  -1.141   0.852  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.363  -2.700  -0.934  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.522  -1.325  -2.043  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.678  -1.775  -1.144  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.006  -1.904   0.554  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.837   1.659  -1.789  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.431   0.894  -1.901  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.007   0.004  -2.475  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.047   0.221   1.458  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.067   2.567   1.599  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.534   2.809  -0.129  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.106   1.757   2.214  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.742   2.649   0.758  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.446   0.112   2.298  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.140  -1.052   2.019  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.570  -2.245   0.400  1.00  0.00           H  
HETATM   60  H31 UNL     1       5.771  -1.586   1.529  1.00  0.00           H  
HETATM   61  H32 UNL     1       0.007   0.864  -1.366  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   29   33
CONECT    6    7   34   35
CONECT    7    8    8   13
CONECT    8    9   36
CONECT    9   10   10   11
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   15
CONECT   14   41   42   43
CONECT   15   16   29   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   20   23
CONECT   19   49   50   51
CONECT   20   21   29   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   28
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   27   27   28
CONECT   29   61
END

HMDB0014565
     RDKit          3D
Spironolactone
 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.4835    3.2364    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.0852    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8570    3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    1.0180    1.8499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.5144    0.1990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3963    1.3439   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.0748   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.2919   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.6346   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.7918   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -2.7871   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -2.3348    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -1.1685   -0.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8229   -1.6459   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.8463   -0.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5799   -1.5919   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.3447   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.1049   -0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3439    0.6925   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.7530    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6248    2.1202    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.8593    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.4937    0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8970   -0.4737    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.3138    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -0.3715   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.4766   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.7069   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.6267   -0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6559    3.5545    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    2.9179    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    4.0806    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    2.5559    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.0468   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.4601   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.5379   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -3.2151   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -3.6237    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -1.9681    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -3.1627    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.6931   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -2.6432   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.9185   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.1405    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -2.6996   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.3252   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.7751   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -1.9035    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    1.6592   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.8937   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.0041   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    0.2206    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    2.5666    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.8088   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.7574    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    2.6486    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1117    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -1.0525    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -2.2453    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -1.5860    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.8635   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29  5  1  0
 13  7  1  0
 29 15  1  0
 23 18  1  0
 23 28  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  1
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 29 61  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Espironolactona	ChEBI
Spironolactonum	ChEBI
Spironolattone	ChEBI
Aldactone	Kegg
Aldactone a	HMDB
Aquareduct	HMDB
Espironolactona mundogen	HMDB
Frumikal	HMDB
Generosan brand OF spironolactone	HMDB
Merck dura brand OF spironolactone	HMDB
Mundogen brand OF spironolactone	HMDB
Spiro l.u.t.	HMDB
Spirobeta	HMDB
Spironone	HMDB
Wörwag brand OF spironolactone	HMDB
CT-Arzneimittel brand OF spironolactone	HMDB
Duraspiron	HMDB
Ashbourne brand OF spironolactone	HMDB
Azupharma brand OF spironolactone	HMDB
Flumach	HMDB
Pfizer brand OF spironolactone	HMDB
Practon	HMDB
Spirono-isis	HMDB
Betapharm brand OF spironolactone	HMDB
Spiro von CT	HMDB
Alphapharm brand OF spironolactone	HMDB
Alpharma brand OF spironolactone	HMDB
Alter brand OF spironolactone	HMDB
Hormosan brand OF spironolactone	HMDB
Jenaspiron	HMDB
Mayoly-spindler brand OF spironolactone	HMDB
Novo-spiroton	HMDB
Roche brand OF spironolactone	HMDB
Spiractin	HMDB
Spirogamma	HMDB
Spirolactone	HMDB
Spirono isis	HMDB
CT Arzneimittel brand OF spironolactone	HMDB
Cardel brand OF spironolactone	HMDB
Dexo brand OF spironolactone	HMDB
Espironolactona alter	HMDB
Jenapharm brand OF spironolactone	HMDB
Novo spiroton	HMDB
NovoSpiroton	HMDB
Novopharm brand OF spironolactone	HMDB
Pharmafrid brand OF spironolactone	HMDB
Searle brand OF spironolactone	HMDB
Spirolang	HMDB
Spirospare	HMDB
Veroshpiron	HMDB
Verospiron	HMDB
Verospirone	HMDB
Von CT, spiro	HMDB
CT, Spiro von	HMDB

Chemical Formula

C₂₄H₃₂O₄S

Average Molecular Weight

416.573

Monoisotopic Molecular Weight

416.202130202

IUPAC Name

(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-6'-ene-5,5'-dione

Traditional Name

spironolactone

CAS Registry Number

52-01-7

SMILES

[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O

InChI Identifier

InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

InChI Key

LXMSZDCAJNLERA-ZHYRCANASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Spironolactones and derivatives

Alternative Parents

Substituents

Spironolactone
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Ketone
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

thioester (CHEBI:9241 )
3-oxo steroid (CHEBI:9241 )
methyl ketone (CHEBI:9241 )
oxaspiro compound (CHEBI:9241 )
steroid lactone (CHEBI:9241 )
Pregnane and derivatives [Fig] (C07310 )

Ontology

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0014565)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0014565)
Gastrointestinal (HMDB: HMDB0014565)

Source

Exogenous

Exogenous (HMDB: HMDB0014565)

Food

Food (HMDB: HMDB0014565)

Fruit

Tropical fruit

French plantain (FooDB: FOOD00436)

Process

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.002 g/L	Not Available
LogP	3.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.64	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.01	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.5 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.819	31661259
DarkChem	[M-H]-	188.74	31661259
DeepCCS	[M-2H]-	242.823	30932474
DeepCCS	[M+Na]+	217.396	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.8	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.8	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spironolactone	[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	4350.6	Standard polar	33892256
Spironolactone	[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	3297.5	Standard non polar	33892256
Spironolactone	[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	3799.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spironolactone,1TMS,isomer #1	CC(=O)S[C@@H]1CC2=CC(O[Si](C)(C)C)=CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	3468.4	Semi standard non polar	33892256
Spironolactone,1TMS,isomer #1	CC(=O)S[C@@H]1CC2=CC(O[Si](C)(C)C)=CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	3345.4	Standard non polar	33892256
Spironolactone,1TMS,isomer #1	CC(=O)S[C@@H]1CC2=CC(O[Si](C)(C)C)=CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	3908.5	Standard polar	33892256
Spironolactone,1TBDMS,isomer #1	CC(=O)S[C@@H]1CC2=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	3707.4	Semi standard non polar	33892256
Spironolactone,1TBDMS,isomer #1	CC(=O)S[C@@H]1CC2=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	3576.1	Standard non polar	33892256
Spironolactone,1TBDMS,isomer #1	CC(=O)S[C@@H]1CC2=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	4035.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Spironolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h2u-0109000000-b5dcae38bb499eaabba7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spironolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spironolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9836000000-9f600bd39c3b914c0b17	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spironolactone LC-ESI-ITFT , positive-QTOF	splash10-014i-0000900000-5e2e1944e45fcef225d1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spironolactone LC-ESI-ITFT , positive-QTOF	splash10-014i-0000900000-406c100eed5b6cdc3286	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spironolactone 15V, Positive-QTOF	splash10-014i-0000900000-406c100eed5b6cdc3286	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spironolactone 15V, Positive-QTOF	splash10-014i-0000900000-5e2e1944e45fcef225d1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 10V, Positive-QTOF	splash10-00or-0009200000-27849e6f24a460d7ac90	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 20V, Positive-QTOF	splash10-05mn-0129000000-5819587c9e746750f5c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 40V, Positive-QTOF	splash10-01tl-0192000000-6a35fab760c0aa732723	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 10V, Negative-QTOF	splash10-00xr-0009200000-defcf21ed513948675a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 20V, Negative-QTOF	splash10-00di-1009000000-ebe97ba9dd52376b449f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 40V, Negative-QTOF	splash10-0006-9004000000-2eccefa334bd23b4cdc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 10V, Positive-QTOF	splash10-014i-0002900000-f73d8e9df6c71e49d6eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 20V, Positive-QTOF	splash10-0uy1-0569200000-db11732abcc12259a54d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 40V, Positive-QTOF	splash10-0ukc-4593000000-33eba50454259079f605	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 10V, Negative-QTOF	splash10-014i-0001900000-329d630008c4558a5ec5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 20V, Negative-QTOF	splash10-00xr-7009500000-69af52e904d20a0c7b9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spironolactone 40V, Negative-QTOF	splash10-00di-8009000000-ba8deb5a673f3bd4868e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Spironolactone Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00421	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00421	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00421

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006238

KNApSAcK ID

Not Available

Chemspider ID

5628

KEGG Compound ID

C07310

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Spironolactone

METLIN ID

Not Available

PubChem Compound

5833

PDB ID

SNL

ChEBI ID

9241

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Wandelt-Freerksen E: [Aldactone in the treatment of sarcoidosis of the lungs (author's transl)]. Z Erkr Atmungsorgane. 1977 Jul;149(1):156-9. [PubMed:607621 ]
Berardesca E, Gabba P, Ucci G, Borroni G, Rabbiosi G: Topical spironolactone inhibits dihydrotestosterone receptors in human sebaceous glands: an autoradiographic study in subjects with acne vulgaris. Int J Tissue React. 1988;10(2):115-9. [PubMed:2972662 ]
Pitt B, Zannad F, Remme WJ, Cody R, Castaigne A, Perez A, Palensky J, Wittes J: The effect of spironolactone on morbidity and mortality in patients with severe heart failure. Randomized Aldactone Evaluation Study Investigators. N Engl J Med. 1999 Sep 2;341(10):709-17. [PubMed:10471456 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cytochrome P450 11B1, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Has steroid 11-beta-hydroxylase activity. In addition to this activity, the 18 or 19-hydroxylation of steroids and the aromatization of androstendione to estrone have also been ascribed to cytochrome P450 XIB.
Gene Name:: CYP11B1
Uniprot ID:: P15538
Molecular weight:: 57572.44

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

References

Walsky RL, Gaman EA, Obach RS: Examination of 209 drugs for inhibition of cytochrome P450 2C8. J Clin Pharmacol. 2005 Jan;45(1):68-78. [PubMed:15601807 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Androgen receptor

General function:: Involved in DNA binding
Specific function:: Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3
Gene Name:: AR
Uniprot ID:: P10275
Molecular weight:: 98987.9

References

Ye P, Yamashita T, Pollock DM, Sasano H, Rainey WE: Contrasting effects of eplerenone and spironolactone on adrenal cell steroidogenesis. Horm Metab Res. 2009 Jan;41(1):35-9. doi: 10.1055/s-0028-1087188. Epub 2008 Sep 25. [PubMed:18819053 ]

Enzyme Details

4. Mineralocorticoid receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Receptor for both mineralocorticoids (MC) such as aldosterone and glucocorticoids (GC) such as corticosterone or cortisol. Binds to mineralocorticoid response elements (MRE) and transactivates target genes. The effect of MC is to increase ion and water transport and thus raise extracellular fluid volume and blood pressure and lower potassium levels
Gene Name:: NR3C2
Uniprot ID:: P08235
Molecular weight:: 107066.6

References

Sitruk-Ware R: Progestogens in hormonal replacement therapy: new molecules, risks, and benefits. Menopause. 2002 Jan-Feb;9(1):6-15. [PubMed:11791081 ]
Rogerson FM, Yao YZ, Smith BJ, Dimopoulos N, Fuller PJ: Determinants of spironolactone binding specificity in the mineralocorticoid receptor. J Mol Endocrinol. 2003 Dec;31(3):573-82. [PubMed:14664717 ]
Gertner RA, Klein JD, Bailey JL, Kim DU, Luo XH, Bagnasco SM, Sands JM: Aldosterone decreases UT-A1 urea transporter expression via the mineralocorticoid receptor. J Am Soc Nephrol. 2004 Mar;15(3):558-65. [PubMed:14978157 ]
Frishman WH, Stier CT Jr: Aldosterone and aldosterone antagonism in systemic hypertension. Curr Hypertens Rep. 2004 Jun;6(3):195-200. [PubMed:15128471 ]
Rogerson FM, Yao Y, Smith BJ, Fuller PJ: Differences in the determinants of eplerenone, spironolactone and aldosterone binding to the mineralocorticoid receptor. Clin Exp Pharmacol Physiol. 2004 Oct;31(10):704-9. [PubMed:15554912 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Sica DA: Pharmacokinetics and pharmacodynamics of mineralocorticoid blocking agents and their effects on potassium homeostasis. Heart Fail Rev. 2005 Jan;10(1):23-9. [PubMed:15947888 ]
Rossi G, Boscaro M, Ronconi V, Funder JW: Aldosterone as a cardiovascular risk factor. Trends Endocrinol Metab. 2005 Apr;16(3):104-7. [PubMed:15808807 ]

Transporters

Enzyme Details

1. Canalicular multispecific organic anion transporter 1

General function:: Involved in ATP binding
Specific function:: Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:: ABCC2
Uniprot ID:: Q92887
Molecular weight:: 174205.6

References

Johnson DR, Klaassen CD: Regulation of rat multidrug resistance protein 2 by classes of prototypical microsomal enzyme inducers that activate distinct transcription pathways. Toxicol Sci. 2002 Jun;67(2):182-9. [PubMed:12011477 ]

Enzyme Details

2. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Wang E, Lew K, Barecki M, Casciano CN, Clement RP, Johnson WW: Quantitative distinctions of active site molecular recognition by P-glycoprotein and cytochrome P450 3A4. Chem Res Toxicol. 2001 Dec;14(12):1596-603. [PubMed:11743742 ]

Enzyme Details

3. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

References

Kanai N, Lu R, Bao Y, Wolkoff AW, Schuster VL: Transient expression of oatp organic anion transporter in mammalian cells: identification of candidate substrates. Am J Physiol. 1996 Feb;270(2 Pt 2):F319-25. [PubMed:8779893 ]

Showing metabocard for Spironolactone (HMDB0014565)

MOL for HMDB0014565 (Spironolactone)

3D MOL for HMDB0014565 (Spironolactone)

3D SDF for HMDB0014565 (Spironolactone)

3D-SDF for HMDB0014565 (Spironolactone)

PDB for HMDB0014565 (Spironolactone)

3D PDB for HMDB0014565 (Spironolactone)

SMILES for HMDB0014565 (Spironolactone)

INCHI for HMDB0014565 (Spironolactone)

Structure for HMDB0014565 (Spironolactone)

3D Structure for HMDB0014565 (Spironolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

Transporters

References

References

References