NP-MRD: Showing NP-Card for Corticosterone (NP0001330)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-10-07 20:40:18 UTC

NP-MRD ID

NP0001330

Secondary Accession Numbers

None

Natural Product 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          

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M  END

HMDB0001547
     RDKit          3D
Corticosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
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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
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    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>
NP0001330

> <DATABASE_NAME>
NP-MRD

> <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

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 Mass

346.4605 Da

Monoisotopic Mass

346.21441 Da

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]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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Homo sapiens	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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 )

Physical Properties

State

Solid

Experimental 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 CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).

Predicted 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

External Links

HMDB ID

HMDB0001547

DrugBank ID

DB04652

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

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 ]

Showing NP-Card for Corticosterone (NP0001330)

MOL for NP0001330 (Corticosterone)

3D MOL for NP0001330 (Corticosterone)

3D SDF for NP0001330 (Corticosterone)

3D-SDF for NP0001330 (Corticosterone)

PDB for NP0001330 (Corticosterone)

3D PDB for NP0001330 (Corticosterone)

SMILES for NP0001330 (Corticosterone)

INCHI for NP0001330 (Corticosterone)

Structure for NP0001330 (Corticosterone)

3D Structure for NP0001330 (Corticosterone)