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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (10) Show 10 proteins XML

enzymes (10) Show 10 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:10 UTC

HMDB ID

HMDB0001547

Secondary Accession Numbers

HMDB01547

Metabolite Identification

Common Name

Corticosterone

Description

Corticosterone, also known as 17-deoxycortisol, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, corticosterone is considered to be a steroid lipid molecule. Corticosterone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. In many species, including amphibians, reptiles, rodents and birds, corticosterone is a main glucocorticoid,[3] involved in regulation of energy, immune reactions, and stress responses. Corticosterone is the precursor molecule to the mineralocorticoid aldosterone, one of the major homeostatic modulators of sodium and potassium levels in vivo.

Structure

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


  Mrv1652312041908132D          

 55 58  0  0  1  0            999 V2000
    0.4211   -3.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -3.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -2.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -3.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -3.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -3.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -3.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576   -3.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496   -4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -3.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -3.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -3.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -4.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
  8 51  1  0  0  0  0
 16 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END

HMDB0001547
     RDKit          3D
Corticosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.8936   -1.6284   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -0.4944    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9081   -0.7942    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.8728    1.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9472   -2.1648    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.2033    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2509    0.5694   -0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7398    1.9328   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.0130   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    1.0977   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    1.3516   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    0.5562   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    0.7613   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -0.5630    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.3107    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.0990   -0.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6952   -1.2794   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.7445   -0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1686    0.9987   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.6879   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.0443    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376   -0.9835    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -2.1620    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.5864    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.7766    1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.6098   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.6052   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.5640   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.7200    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.0326    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.7548    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -2.4752   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    1.1367    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.1667   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.6714   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.1962   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.0595   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.9466   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    2.2253   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -0.6065    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.5367    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    0.5905    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.2323    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -2.2264   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -1.0945   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -1.4481   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    1.5523    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    2.0185   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.2451   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.0806   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.6636   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.8710    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -0.8301    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -1.1764    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.9578    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  1
 24 53  1  0
 24 54  1  0
 25 55  1  0
M  END


  Mrv1652312041908132D          

 55 58  0  0  1  0            999 V2000
    0.4211   -3.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -3.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -2.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -3.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -3.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -3.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -3.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576   -3.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496   -4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -3.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -3.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -3.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -4.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
  8 51  1  0  0  0  0
 16 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001547

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <INCHI_KEY>
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.834714064835836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0225915576666673

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.028269431008408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864721771653453

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25948436298940314

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.99999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001547
     RDKit          3D
Corticosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.8936   -1.6284   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -0.4944    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9081   -0.7942    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.8728    1.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9472   -2.1648    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.2033    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2509    0.5694   -0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7398    1.9328   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.0130   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    1.0977   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    1.3516   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    0.5562   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    0.7613   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -0.5630    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.3107    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.0990   -0.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6952   -1.2794   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.7445   -0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1686    0.9987   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.6879   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.0443    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376   -0.9835    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -2.1620    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.5864    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.7766    1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.6098   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.6052   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.5640   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.7200    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.0326    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.7548    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -2.4752   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    1.1367    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.1667   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.6714   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.1962   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.0595   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.9466   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    2.2253   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -0.6065    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.5367    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    0.5905    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.2323    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -2.2264   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -1.0945   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -1.4481   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    1.5523    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    2.0185   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.2451   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.0806   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.6636   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.8710    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -0.8301    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -1.1764    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.9578    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  1
 24 53  1  0
 24 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 04-DEC-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-DEC-19         0                                  
HETATM    1  H   UNK     0       0.786  -6.657   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       3.378  -4.117   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0       2.098  -4.638   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       4.788  -1.715   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.935  -2.454   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.341  -0.968   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.896  -0.921   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      10.093  -0.012   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       9.056  -0.197   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      12.772  -0.679   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      12.039   0.116   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      14.377  -0.716   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      14.682  -6.288   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      15.739  -5.397   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      12.543  -6.578   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      13.580  -6.393   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      11.340  -6.872   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      11.905  -6.745   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.114  -6.325   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       9.068  -6.971   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      10.733  -8.320   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       7.207  -6.999   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.169  -7.412   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       5.193  -5.446   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.078  -6.350   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.436  -7.615   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   51                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18   51                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   42                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   37                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   26   38   42                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   37   18   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   46   48                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   44   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48    8   16   52                                             
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

COMPND    HMDB0001547
HETATM    1  C1  UNL     1       1.894  -1.628  -0.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.727  -0.494   0.189  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.908  -0.794   1.380  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.553  -0.873   1.109  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.947  -2.165   0.698  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.103   0.203   0.240  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.251   0.569  -0.942  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.740   1.933  -1.415  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.194   2.013  -1.648  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.036   1.098  -0.869  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.330   1.352  -0.809  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.294   0.556  -0.089  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.529   0.761  -0.138  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.803  -0.563   0.753  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.339  -0.311   1.113  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.526  -0.099  -0.142  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.695  -1.279  -1.027  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.148   0.744  -0.483  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.169   0.999  -1.530  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.487   0.688  -0.806  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.105   0.044   0.506  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.038  -0.983   0.964  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.758  -2.162   1.087  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.430  -0.586   1.308  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.632   0.777   1.129  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.905  -2.610  -0.262  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.157  -1.605  -1.613  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.898  -1.564  -1.290  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.208  -1.720   1.913  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.067   0.033   2.124  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.062  -0.755   2.115  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.482  -2.475  -0.092  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.155   1.137   0.878  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.282  -0.167  -1.760  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.381   2.671  -0.663  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.201   2.196  -2.367  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.529   3.060  -1.382  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.412   1.947  -2.755  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.724   2.225  -1.336  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.347  -0.606   1.725  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.848  -1.537   0.261  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.253   0.591   1.726  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.998  -1.232   1.625  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.965  -2.226  -0.472  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.610  -1.094  -1.666  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.878  -1.448  -1.748  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.199   1.552   0.267  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.168   2.018  -1.948  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.117   0.245  -2.360  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.159   0.081  -1.419  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.011   1.664  -0.615  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.965   0.871   1.261  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.650  -0.830   2.388  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.187  -1.176   0.730  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.481   0.958   0.677  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5    6   31
CONECT    5   32
CONECT    6    7   16   33
CONECT    7    8   18   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   11   16
CONECT   11   12   39
CONECT   12   13   13   14
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17
CONECT   17   44   45   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52
CONECT   22   23   23   24
CONECT   24   25   53   54
CONECT   25   55
END

HMDB0001547
     RDKit          3D
Corticosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.8936   -1.6284   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -0.4944    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9081   -0.7942    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.8728    1.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9472   -2.1648    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.2033    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2509    0.5694   -0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7398    1.9328   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.0130   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    1.0977   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    1.3516   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    0.5562   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    0.7613   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -0.5630    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.3107    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.0990   -0.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6952   -1.2794   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.7445   -0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1686    0.9987   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.6879   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.0443    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376   -0.9835    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -2.1620    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.5864    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.7766    1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.6098   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.6052   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.5640   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.7200    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.0326    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.7548    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -2.4752   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    1.1367    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.1667   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.6714   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.1962   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.0595   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.9466   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    2.2253   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -0.6065    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.5367    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    0.5905    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.2323    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -2.2264   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -1.0945   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -1.4481   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    1.5523    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    2.0185   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.2451   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.0806   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.6636   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.8710    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -0.8301    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -1.1764    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.9578    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  1
 24 53  1  0
 24 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione	ChEBI
11beta,21-Dihydroxy-4-pregnene-3,20-dione	ChEBI
11beta,21-Dihydroxyprogesterone	ChEBI
17-Deoxycortisol	ChEBI
Kendall's compound b	ChEBI
Reichstein's substance H	ChEBI
(11b)-11,21-Dihydroxypregn-4-ene-3,20-dione	Generator
(11Β)-11,21-dihydroxypregn-4-ene-3,20-dione	Generator
11b,21-Dihydroxy-4-pregnene-3,20-dione	Generator
11Β,21-dihydroxy-4-pregnene-3,20-dione	Generator
11b,21-Dihydroxyprogesterone	Generator
11Β,21-dihydroxyprogesterone	Generator
11,21-Dihydroxypregn-4-ene-3,20-dione	HMDB
11,21-Dihydroxyprogesterone	HMDB
11-Hydroxycorticoaldosterone	HMDB
4-Pregnene-11 corticosteron	HMDB

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.4605

Monoisotopic Molecular Weight

346.214409448

IUPAC Name

(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

50-22-6

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)C(=O)CO

InChI Identifier

InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

InChI Key

OMFXVFTZEKFJBZ-HJTSIMOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:16827 )
11beta-hydroxy steroid (CHEBI:16827 )
glucocorticoid (CHEBI:16827 )
20-oxo steroid (CHEBI:16827 )
21-hydroxy steroid (CHEBI:16827 )
C21-steroid (CHEBI:16827 )
Pregnane and derivatives [Fig] (C02140 )
C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives (C02140 )
Mineralocorticoids (C02140 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030186 )

Ontology

Disposition

Biological location

Cellular substructure

Cytoplasm

Organelle

Endoplasmic reticulum

Extracellular

Non-excretory biofluid

Blood

Excreta

Urine

Tissue

Connective tissue

Adipose tissue

Epithelium

Epidermis

Organ substructure

Adrenal cortex

Organ

Gland

Adrenal gland

Cell

Neuron

Hematocyte

Platelet

Horse

Lagomorphs

Ovis

Sheep (Mutton, Lamb)

Caprae

Domestic goat

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.2 mg/mL	Not Available
LogP	1.94	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	186.457	30932474
[M+H]+	MetCCS_train_pos	186.818	30932474
[M-H]-	Not Available	186.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000254
[M+H]+	Not Available	187.2	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000254

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96 m³·mol⁻¹	ChemAxon
Polarizability	38.83 Å³	ChemAxon
Number of Rings	4	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]+	183.423	31661259
DarkChem	[M-H]-	179.751	31661259
AllCCS	[M+H]+	186.046	32859911
AllCCS	[M-H]-	189.859	32859911
DeepCCS	[M-2H]-	217.405	30932474
DeepCCS	[M+Na]+	192.084	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corticosterone	[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)C(=O)CO	3553.2	Standard polar	33892256
Corticosterone	[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)C(=O)CO	2993.0	Standard non polar	33892256
Corticosterone	[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)C(=O)CO	3370.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corticosterone,1TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3228.4	Semi standard non polar	33892256
Corticosterone,1TMS,isomer #2	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3267.8	Semi standard non polar	33892256
Corticosterone,1TMS,isomer #3	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3223.2	Semi standard non polar	33892256
Corticosterone,1TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3165.3	Semi standard non polar	33892256
Corticosterone,1TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3214.6	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3197.8	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3157.1	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3084.1	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3118.2	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3249.3	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3167.2	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #7	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3274.8	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #8	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3155.5	Semi standard non polar	33892256
Corticosterone,2TMS,isomer #9	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3115.5	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3147.5	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3145.4	Standard non polar	33892256
Corticosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3494.9	Standard polar	33892256
Corticosterone,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3067.3	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3129.7	Standard non polar	33892256
Corticosterone,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3510.1	Standard polar	33892256
Corticosterone,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3177.6	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3072.8	Standard non polar	33892256
Corticosterone,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3516.1	Standard polar	33892256
Corticosterone,3TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3052.8	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3116.6	Standard non polar	33892256
Corticosterone,3TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3536.9	Standard polar	33892256
Corticosterone,3TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3012.1	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3052.8	Standard non polar	33892256
Corticosterone,3TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3561.9	Standard polar	33892256
Corticosterone,3TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3159.3	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3247.2	Standard non polar	33892256
Corticosterone,3TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3528.0	Standard polar	33892256
Corticosterone,3TMS,isomer #7	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3152.5	Semi standard non polar	33892256
Corticosterone,3TMS,isomer #7	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3204.6	Standard non polar	33892256
Corticosterone,3TMS,isomer #7	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3547.3	Standard polar	33892256
Corticosterone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3047.7	Semi standard non polar	33892256
Corticosterone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3194.2	Standard non polar	33892256
Corticosterone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3430.7	Standard polar	33892256
Corticosterone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3079.7	Semi standard non polar	33892256
Corticosterone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3116.0	Standard non polar	33892256
Corticosterone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3479.9	Standard polar	33892256
Corticosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3473.1	Semi standard non polar	33892256
Corticosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3558.7	Semi standard non polar	33892256
Corticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3503.2	Semi standard non polar	33892256
Corticosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]12	3435.0	Semi standard non polar	33892256
Corticosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3450.2	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3710.7	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3657.6	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3576.9	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3525.2	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3782.1	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3729.4	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3665.6	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	3663.9	Semi standard non polar	33892256
Corticosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]12	3576.7	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3849.7	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3847.5	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3768.0	Standard polar	33892256
Corticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3815.7	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3747.6	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3778.6	Standard polar	33892256
Corticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3724.3	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3767.9	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3767.0	Standard polar	33892256
Corticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3702.3	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3733.5	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3804.2	Standard polar	33892256
Corticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3667.3	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3666.2	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3822.8	Standard polar	33892256
Corticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3890.1	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3856.8	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3793.3	Standard polar	33892256
Corticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3814.8	Semi standard non polar	33892256
Corticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3784.3	Standard non polar	33892256
Corticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3822.0	Standard polar	33892256
Corticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3895.7	Semi standard non polar	33892256
Corticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3962.9	Standard non polar	33892256
Corticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3699.0	Standard polar	33892256
Corticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3888.1	Semi standard non polar	33892256
Corticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3862.1	Standard non polar	33892256
Corticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3734.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Corticosterone GC-MS (2 MEOX; 2 TMS)	splash10-0f9l-4920000000-13c56138ef34befd6786	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Corticosterone GC-MS (2 MEOX; 2 TMS)	splash10-0f7c-4921100000-1d2ace868fd94080c88e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Corticosterone EI-B (Non-derivatized)	splash10-014i-1798000000-b39fe3c8aaf8f09d7cde	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Corticosterone GC-MS (Non-derivatized)	splash10-0f9l-4920000000-13c56138ef34befd6786	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Corticosterone GC-MS (Non-derivatized)	splash10-0f7c-4921100000-1d2ace868fd94080c88e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1968000000-377b49ad20a23591ce73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2640900000-6a05b10a0e80ea76b38a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-8953000000-cdd7d53a6012a6eb3f28	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 - Corticosterone Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0002-0009000000-81d0a5e41401c962645e	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-05fs-2910000000-7a585bd042169de23cfe	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0597-6900000000-4c9bb40342921d7ff55e	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone EI-B (HITACHI M-80) , Positive-QTOF	splash10-014i-1798000000-e8ef26b439701fc96537	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-qTof , Positive-QTOF	splash10-0002-0759000000-8c04fadb6bd7d3e86c28	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-qTof , Positive-QTOF	splash10-05gi-3920000000-db0dc9413f5ca5cb69e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QTOF , positive-QTOF	splash10-0002-0009000000-362accabc0136898e549	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QTOF , positive-QTOF	splash10-0002-0459000000-e31660ef75e29d9d9d78	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QTOF , positive-QTOF	splash10-00fr-0941000000-1453953f7526fa9b8de6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QTOF , positive-QTOF	splash10-00e9-0920000000-da03f39d4590a6248157	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QTOF , positive-QTOF	splash10-00gi-0900000000-2ec9e62e392a282f6de4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-0002-0009000000-1db6d72ffc02b6efa63d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-00ba-1964000000-d35661aaf929a1609854	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-00dj-2920000000-b29d21507e63bc379164	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-05fv-3900000000-8cd56447e4fa2da8c30b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-0596-4900000000-0fdf5a6f27425f6540ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-052f-6900000000-d6cd49302b0991f7a681	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-00mo-9800000000-fcf363e8a5a69914ad88	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corticosterone LC-ESI-QFT , positive-QTOF	splash10-00mp-9600000000-493d479336ae32a15124	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone 10V, Positive-QTOF	splash10-004j-0029000000-7c715165a4b71930bea5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone 20V, Positive-QTOF	splash10-02dj-0349000000-ccef7282ed548096a4d8	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone 40V, Positive-QTOF	splash10-06dj-4391000000-c5bd1940f400fd8a11f1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone 10V, Negative-QTOF	splash10-0002-0009000000-e0a478591970f0721633	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone 20V, Negative-QTOF	splash10-00mk-2049000000-d03aea1301697772cf2e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone 40V, Negative-QTOF	splash10-0abi-3092000000-80dac4c435cb4f3567a6	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria
Endoplasmic reticulum

Biospecimen Locations

Blood
Urine

Tissue Locations

Adipose Tissue
Adrenal Cortex
Adrenal Gland
Brain
Epidermis
Fibroblasts
Intestine
Kidney
Liver
Neuron
Ovary
Placenta
Platelet
Spleen
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Steroidogenesis
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency		Not Available
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH		Not Available
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency		Not Available
17-alpha-hydroxylase deficiency (CYP17)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	0.027 +/- 0.005 uM	Adult (>18 years old)	Both	Normal	11448093	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.023 +/- 0.0034 uM	Adult (>18 years old)	Both	Depersonalization syndrome	11448093	details

Associated Disorders and Diseases

Disease References

Depersonalization disorder
Nuller YL, Morozova MG, Kushnir ON, Hamper N: Effect of naloxone therapy on depersonalization: a pilot study. J Psychopharmacol. 2001 Jun;15(2):93-5. [PubMed:11448093 ]

Associated OMIM IDs

None

External Links

DrugBank ID

DB04652

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022684

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

16827

Food Biomarker Ontology

Not Available

VMH ID

CRTSTRN

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Oliveto, Eugene P.; Smith, Herbert Q.; Gerold, Corinne; Rausser, Richard; Hershberg, E. B. 11-Oxygenated steroids. XIV. New syntheses of corticosterone. Journal of the American Chemical Society (1956), 78 1414-16.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Oprica M, Zhu S, Goiny M, Pham TM, Mohammed AH, Winblad B, Bartfai T, Schultzberg M: Transgenic overexpression of interleukin-1 receptor antagonist in the CNS influences behaviour, serum corticosterone and brain monoamines. Brain Behav Immun. 2005 May;19(3):223-34. [PubMed:15797311 ]
Hajdasz P: [Mineralocorticoids in cervical mucous and female blood serum: levels in the preovulatory phase of the menstrual cycle]. Ginekol Pol. 2000 Sep;71(9):1007-10. [PubMed:11082965 ]
Ghulam A, Kouach M, Racadot A, Boersma A, Vantyghem MC, Briand G: Quantitative analysis of human serum corticosterone by high-performance liquid chromatography coupled to electrospray ionization mass spectrometry. J Chromatogr B Biomed Sci Appl. 1999 Apr 30;727(1-2):227-33. [PubMed:10360442 ]
Pravosudov VV, Omanska A: Prolonged moderate elevation of corticosterone does not affect hippocampal anatomy or cell proliferation rates in mountain chickadees (Poecile gambeli). J Neurobiol. 2005 Jan;62(1):82-91. [PubMed:15389682 ]
Pardridge WM, Sakiyama R, Judd HL: Protein-bound corticosteroid in human serum is selectively transported into rat brain and liver in vivo. J Clin Endocrinol Metab. 1983 Jul;57(1):160-5. [PubMed:6853674 ]
Kahri AI, Voutilainen R, Salmenpera M: Different biological action of corticosteroids, corticosterone and cortisol, as a base of zonal function of adrenal cortex. Acta Endocrinol (Copenh). 1979 Jun;91(2):329-37. [PubMed:223358 ]
Pruett SB, Fan R, Myers LP, Wu WJ, Collier S: Quantitative analysis of the neuroendocrine-immune axis: linear modeling of the effects of exogenous corticosterone and restraint stress on lymphocyte subpopulations in the spleen and thymus in female B6C3F1 mice. Brain Behav Immun. 2000 Dec;14(4):270-87. [PubMed:11120596 ]
Evans SB, Wilkinson CW, Bentson K, Gronbeck P, Zavosh A, Figlewicz DP: PVN activation is suppressed by repeated hypoglycemia but not antecedent corticosterone in the rat. Am J Physiol Regul Integr Comp Physiol. 2001 Nov;281(5):R1426-36. [PubMed:11641112 ]
Lescoat G, Feliot J, Maniey J: [Evolution of plasma corticosterone concentration in basal conditions or after psychic aggression during growth in the Rat. Influence of neonatal gonadectomy (author's transl)]. J Physiol (Paris). 1978 Dec;74(6):591-9. [PubMed:570600 ]
Slominski A, Zbytek B, Semak I, Sweatman T, Wortsman J: CRH stimulates POMC activity and corticosterone production in dermal fibroblasts. J Neuroimmunol. 2005 May;162(1-2):97-102. [PubMed:15833364 ]
Kero J, Poutanen M, Zhang FP, Rahman N, McNicol AM, Nilson JH, Keri RA, Huhtaniemi IT: Elevated luteinizing hormone induces expression of its receptor and promotes steroidogenesis in the adrenal cortex. J Clin Invest. 2000 Mar;105(5):633-41. [PubMed:10712435 ]

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

Reactions

Deoxycorticosterone + Reduced ferredoxin + Oxygen → Corticosterone + Oxidized ferredoxin + Water	details

Enzyme Details

2. 3-oxo-5-beta-steroid 4-dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:: AKR1D1
Uniprot ID:: P51857
Molecular weight:: 32889.38

Enzyme Details

3. Corticosteroid 11-beta-dehydrogenase isozyme 2

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the conversion of cortisol to the inactive metabolite cortisone. Modulates intracellular glucocorticoid levels, thus protecting the nonselective mineralocorticoid receptor from occupation by glucocorticoids.
Gene Name:: HSD11B2
Uniprot ID:: P80365
Molecular weight:: 44126.06

Enzyme Details

4. Corticosteroid 11-beta-dehydrogenase isozyme 1

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity).
Gene Name:: HSD11B1
Uniprot ID:: P28845
Molecular weight:: 32400.665

Reactions

Corticosterone + NADP → 11-Dehydrocorticosterone + NADPH + Hydrogen Ion	details

Enzyme Details

5. 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

Enzyme Details

6. Cytochrome P450 11B2, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Preferentially catalyzes the conversion of 11-deoxycorticosterone to aldosterone via corticosterone and 18-hydroxycorticosterone.
Gene Name:: CYP11B2
Uniprot ID:: P19099
Molecular weight:: 57559.62

Reactions

Corticosterone + reduced adrenal ferredoxin + Oxygen → 18-Hydroxycorticosterone + oxidized adrenal ferredoxin + Water	details
Corticosterone + Reduced adrenal ferredoxin + Oxygen → 18-Hydroxycorticosterone + Oxidized adrenal ferredoxin + Water	details
Deoxycorticosterone + Reduced ferredoxin + Oxygen → Corticosterone + Oxidized ferredoxin + Water	details

Enzyme Details

7. Cytochrome P450 21-hydroxylase

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: P450-CYP21B
Uniprot ID:: Q16874
Molecular weight:: 56000.9

Enzyme Details

8. Cytochrome P450, family 21, subfamily A, polypeptide 2

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: CYP21A2
Uniprot ID:: Q08AG9
Molecular weight:: 55972.9

Enzyme Details

9. Neutrophil defensin 4

General function:: Involved in defense response
Specific function:: Has antimicrobial activity against Gram-negative bacteria, and to a lesser extent also against Gram-positive bacteria and fungi. Protects blood cells against infection with HIV-1 (in vitro). Inhibits corticotropin (ACTH)-stimulated corticosterone production
Gene Name:: DEFA4
Uniprot ID:: P12838
Molecular weight:: 10504.0

Enzyme Details

10. Steroid 21-hydroxylase

General function:: Not Available
Specific function:: Specifically catalyzes the 21-hydroxylation of steroids. Required for the adrenal synthesis of mineralocorticoids and glucocorticoids.
Gene Name:: CYP21A2
Uniprot ID:: P08686
Molecular weight:: 56000.94

Reactions

11beta-Hydroxyprogesterone + Reduced acceptor + Oxygen → Corticosterone + Acceptor + Water	details

Showing metabocard for Corticosterone (HMDB0001547)

MOL for HMDB0001547 (Corticosterone)

3D MOL for HMDB0001547 (Corticosterone)

3D SDF for HMDB0001547 (Corticosterone)

3D-SDF for HMDB0001547 (Corticosterone)

PDB for HMDB0001547 (Corticosterone)

3D PDB for HMDB0001547 (Corticosterone)

SMILES for HMDB0001547 (Corticosterone)

INCHI for HMDB0001547 (Corticosterone)

Structure for HMDB0001547 (Corticosterone)

3D Structure for HMDB0001547 (Corticosterone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions