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Showing metabocard for Corticosterone (HMDB0001547)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (10) Show 10 proteinsXML
enzymes (10) Show 10 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:40:20 UTC
HMDB IDHMDB0001547
Secondary Accession Numbers
  • HMDB01547
Metabolite Identification
Common NameCorticosterone
DescriptionCorticosterone, 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
Data?1582752209
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001547 (Corticosterone)


  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
Download

3D MOL for HMDB0001547 (Corticosterone)

Download
3D SDF for HMDB0001547 (Corticosterone)

  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

$$$$

Download
3D-SDF for HMDB0001547 (Corticosterone)
https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@@%5D1(CC%5BC@@%5D2(...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:54})
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.2708    0.2920   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.5486   -0.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1840    2.0871   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    2.4673   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.3032   -0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6784    1.3944   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.0907    0.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1299    0.9292    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    2.3118    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.1071    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.8064    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.8153   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -0.4330   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -0.6310   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -1.4588   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.6969   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.4190    0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8748   -0.6208    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -0.1602   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3277    0.0281   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -1.3904   -0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6632   -2.2201   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.7391    1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.1345   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.0842   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9163   -0.1244    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -0.0738   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    0.4734    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052   -1.3791   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440   -1.7606    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.5760   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    2.3782   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    3.4077   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.5251    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    2.4531   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    3.1957    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    2.9361    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.0444    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    1.7261    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -1.0789   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -2.3904   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -2.3715   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -2.1671    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.4560    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.0876    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.6379    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -2.5144    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.9094   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -2.0106   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.1489    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    0.6949    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.0679    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -1.2614   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -2.1500   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -2.5938    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  1  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0001547 (Corticosterone)
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

Download
3D PDB for HMDB0001547 (Corticosterone)
COMPND    https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@@%5D1(CC%5BC@@%5D2(... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  H   UNL     1      -3.271   0.292  -1.982  1.00  0.00           H  
HETATM    2  C   UNL     1      -3.178   0.549  -0.927  1.00  0.00           C  
HETATM    3  C   UNL     1      -3.184   2.087  -0.747  1.00  0.00           C  
HETATM    4  C   UNL     1      -1.788   2.467  -0.182  1.00  0.00           C  
HETATM    5  C   UNL     1      -0.903   1.303  -0.643  1.00  0.00           C  
HETATM    6  H   UNL     1      -0.678   1.394  -1.705  1.00  0.00           H  
HETATM    7  C   UNL     1       0.373   1.091   0.150  1.00  0.00           C  
HETATM    8  H   UNL     1       0.130   0.929   1.200  1.00  0.00           H  
HETATM    9  C   UNL     1       1.283   2.312   0.015  1.00  0.00           C  
HETATM   10  C   UNL     1       2.561   2.107   0.837  1.00  0.00           C  
HETATM   11  C   UNL     1       3.199   0.806   0.379  1.00  0.00           C  
HETATM   12  C   UNL     1       4.473   0.815  -0.006  1.00  0.00           C  
HETATM   13  C   UNL     1       5.080  -0.433  -0.489  1.00  0.00           C  
HETATM   14  O   UNL     1       6.275  -0.631  -0.430  1.00  0.00           O  
HETATM   15  C   UNL     1       4.123  -1.459  -1.067  1.00  0.00           C  
HETATM   16  C   UNL     1       3.022  -1.697  -0.034  1.00  0.00           C  
HETATM   17  C   UNL     1       2.339  -0.419   0.384  1.00  0.00           C  
HETATM   18  C   UNL     1       1.875  -0.621   1.828  1.00  0.00           C  
HETATM   19  C   UNL     1       1.065  -0.160  -0.419  1.00  0.00           C  
HETATM   20  H   UNL     1       1.328   0.028  -1.460  1.00  0.00           H  
HETATM   21  C   UNL     1       0.165  -1.390  -0.360  1.00  0.00           C  
HETATM   22  H   UNL     1       0.663  -2.220  -0.861  1.00  0.00           H  
HETATM   23  O   UNL     1      -0.060  -1.739   1.008  1.00  0.00           O  
HETATM   24  C   UNL     1      -1.190  -1.135  -1.040  1.00  0.00           C  
HETATM   25  C   UNL     1      -1.830   0.084  -0.387  1.00  0.00           C  
HETATM   26  C   UNL     1      -1.916  -0.124   1.127  1.00  0.00           C  
HETATM   27  C   UNL     1      -4.301  -0.074  -0.139  1.00  0.00           C  
HETATM   28  O   UNL     1      -4.718   0.473   0.854  1.00  0.00           O  
HETATM   29  C   UNL     1      -4.905  -1.379  -0.589  1.00  0.00           C  
HETATM   30  O   UNL     1      -5.944  -1.761   0.315  1.00  0.00           O  
HETATM   31  H   UNL     1      -3.345   2.576  -1.707  1.00  0.00           H  
HETATM   32  H   UNL     1      -3.964   2.378  -0.043  1.00  0.00           H  
HETATM   33  H   UNL     1      -1.442   3.408  -0.612  1.00  0.00           H  
HETATM   34  H   UNL     1      -1.814   2.525   0.906  1.00  0.00           H  
HETATM   35  H   UNL     1       1.546   2.453  -1.033  1.00  0.00           H  
HETATM   36  H   UNL     1       0.758   3.196   0.377  1.00  0.00           H  
HETATM   37  H   UNL     1       3.248   2.936   0.665  1.00  0.00           H  
HETATM   38  H   UNL     1       2.314   2.044   1.897  1.00  0.00           H  
HETATM   39  H   UNL     1       5.051   1.726   0.036  1.00  0.00           H  
HETATM   40  H   UNL     1       3.687  -1.079  -1.991  1.00  0.00           H  
HETATM   41  H   UNL     1       4.654  -2.390  -1.263  1.00  0.00           H  
HETATM   42  H   UNL     1       2.279  -2.372  -0.459  1.00  0.00           H  
HETATM   43  H   UNL     1       3.460  -2.167   0.847  1.00  0.00           H  
HETATM   44  H   UNL     1       2.712  -0.456   2.506  1.00  0.00           H  
HETATM   45  H   UNL     1       1.078   0.088   2.056  1.00  0.00           H  
HETATM   46  H   UNL     1       1.502  -1.638   1.951  1.00  0.00           H  
HETATM   47  H   UNL     1      -0.625  -2.514   1.128  1.00  0.00           H  
HETATM   48  H   UNL     1      -1.039  -0.909  -2.095  1.00  0.00           H  
HETATM   49  H   UNL     1      -1.830  -2.011  -0.934  1.00  0.00           H  
HETATM   50  H   UNL     1      -0.911  -0.149   1.548  1.00  0.00           H  
HETATM   51  H   UNL     1      -2.478   0.695   1.575  1.00  0.00           H  
HETATM   52  H   UNL     1      -2.421  -1.068   1.335  1.00  0.00           H  
HETATM   53  H   UNL     1      -5.320  -1.261  -1.590  1.00  0.00           H  
HETATM   54  H   UNL     1      -4.135  -2.150  -0.603  1.00  0.00           H  
HETATM   55  H   UNL     1      -6.378  -2.594   0.086  1.00  0.00           H  
CONECT    1    2                                                      
CONECT    2    1    3   25   27                                       
CONECT    3    2    4   31   32                                       
CONECT    4    3    5   33   34                                       
CONECT    5    4    6    7   25                                       
CONECT    6    5                                                      
CONECT    7    5    8    9   19                                       
CONECT    8    7                                                      
CONECT    9    7   10   35   36                                       
CONECT   10    9   11   37   38                                       
CONECT   11   10   12   12   17                                       
CONECT   12   11   11   13   39                                       
CONECT   13   12   14   14   15                                       
CONECT   14   13   13                                                 
CONECT   15   13   16   40   41                                       
CONECT   16   15   17   42   43                                       
CONECT   17   16   11   18   19                                       
CONECT   18   17   44   45   46                                       
CONECT   19   17    7   20   21                                       
CONECT   20   19                                                      
CONECT   21   19   22   23   24                                       
CONECT   22   21                                                      
CONECT   23   21   47                                                 
CONECT   24   21   25   48   49                                       
CONECT   25   24    2    5   26                                       
CONECT   26   25   50   51   52                                       
CONECT   27    2   28   28   29                                       
CONECT   28   27   27                                                 
CONECT   29   27   30   53   54                                       
CONECT   30   29   55                                                 
CONECT   31    3                                                      
CONECT   32    3                                                      
CONECT   33    4                                                      
CONECT   34    4                                                      
CONECT   35    9                                                      
CONECT   36    9                                                      
CONECT   37   10                                                      
CONECT   38   10                                                      
CONECT   39   12                                                      
CONECT   40   15                                                      
CONECT   41   15                                                      
CONECT   42   16                                                      
CONECT   43   16                                                      
CONECT   44   18                                                      
CONECT   45   18                                                      
CONECT   46   18                                                      
CONECT   47   23                                                      
CONECT   48   24                                                      
CONECT   49   24                                                      
CONECT   50   26                                                      
CONECT   51   26                                                      
CONECT   52   26                                                      
CONECT   53   29                                                      
CONECT   54   29                                                      
CONECT   55   30                                                      
MASTER        0    0    0    0    0    0    0    0   55    0   55    0
END

Download
SMILES for HMDB0001547 (Corticosterone)
[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]
Download
INCHI for HMDB0001547 (Corticosterone)
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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dioneChEBI
11beta,21-Dihydroxy-4-pregnene-3,20-dioneChEBI
11beta,21-DihydroxyprogesteroneChEBI
17-DeoxycortisolChEBI
Kendall's compound bChEBI
Reichstein's substance HChEBI
(11b)-11,21-Dihydroxypregn-4-ene-3,20-dioneGenerator
(11Β)-11,21-dihydroxypregn-4-ene-3,20-dioneGenerator
11b,21-Dihydroxy-4-pregnene-3,20-dioneGenerator
11Β,21-dihydroxy-4-pregnene-3,20-dioneGenerator
11b,21-DihydroxyprogesteroneGenerator
11Β,21-dihydroxyprogesteroneGenerator
11,21-Dihydroxypregn-4-ene-3,20-dioneHMDB
11,21-DihydroxyprogesteroneHMDB
11-HydroxycorticoaldosteroneHMDB
4-Pregnene-11 corticosteronHMDB
Chemical FormulaC21H30O4
Average Molecular Weight346.4605
Monoisotopic Molecular Weight346.214409448
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 Number50-22-6
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 KeyOMFXVFTZEKFJBZ-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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassHydroxysteroids  
Direct Parent21-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 FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect:
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point179 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.2 mg/mLNot Available
LogP1.94HANSCH,C ET AL. (1995)
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP2.09ALOGPS
logP2.02ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-0.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96 m³·mol⁻¹ChemAxon
Polarizability38.83 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
DeepCCS[M-H]-ExperimentalMetCCS_train_neg186.45730932474  
DeepCCS[M+H]+ExperimentalMetCCS_train_pos186.81830932474  
AllCCS[M-H]-ExperimentalNot Available186.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00000254  
AllCCS[M+H]+ExperimentalNot Available187.2http://allccs.zhulab.cn/database/detail?ID=AllCCS00000254  
DarkChem[M+H]+PredictedNot Available183.42331661259  
DarkChem[M-H]-PredictedNot Available179.75131661259  
AllCCS[M+H]+PredictedNot Available186.04632859911  
AllCCS[M-H]-PredictedNot Available189.85932859911  
Retention Indices
Underivatized
Not Available
Derivatized
DerivativeValueReference
Corticosterone,1TMS,#13228.3647https://arxiv.org/abs/1905.12712
Corticosterone,1TMS,#23267.8428https://arxiv.org/abs/1905.12712
Corticosterone,1TMS,#33223.1523https://arxiv.org/abs/1905.12712
Corticosterone,1TMS,#43165.2815https://arxiv.org/abs/1905.12712
Corticosterone,1TMS,#53214.5881https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#13197.7942https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#23157.1157https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#33084.1055https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#43118.2498https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#53249.3262https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#63167.205https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#73274.8127https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#83155.5496https://arxiv.org/abs/1905.12712
Corticosterone,2TMS,#93115.4844https://arxiv.org/abs/1905.12712
Corticosterone,1TBDMS,#13473.1455https://arxiv.org/abs/1905.12712
Corticosterone,1TBDMS,#23558.6892https://arxiv.org/abs/1905.12712
Corticosterone,1TBDMS,#33503.1821https://arxiv.org/abs/1905.12712
Corticosterone,1TBDMS,#43435.0303https://arxiv.org/abs/1905.12712
Corticosterone,1TBDMS,#53450.229https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#13710.7144https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#23657.584https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#33576.8716https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#43525.1936https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#53782.0518https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#63729.4219https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#73665.6328https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#83663.8992https://arxiv.org/abs/1905.12712
Corticosterone,2TBDMS,#93576.727https://arxiv.org/abs/1905.12712
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (2 MEOX; 2 TMS)splash10-0f9l-4920000000-13c56138ef34befd67862014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (2 MEOX; 2 TMS)splash10-0f7c-4921100000-1d2ace868fd94080c88e2014-06-16View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-1798000000-b39fe3c8aaf8f09d7cde2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f9l-4920000000-13c56138ef34befd67862017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f7c-4921100000-1d2ace868fd94080c88e2017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1968000000-377b49ad20a23591ce732017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-2640900000-6a05b10a0e80ea76b38a2017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-8953000000-cdd7d53a6012a6eb3f282014-09-20View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0002-0009000000-81d0a5e41401c962645e2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-05fs-2910000000-7a585bd042169de23cfe2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0597-6900000000-4c9bb40342921d7ff55e2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-014i-1798000000-e8ef26b439701fc965372012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0002-0759000000-8c04fadb6bd7d3e86c282017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-05gi-3920000000-db0dc9413f5ca5cb69e32017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-0009000000-362accabc0136898e5492017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-0459000000-e31660ef75e29d9d9d782017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00fr-0941000000-1453953f7526fa9b8de62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00e9-0920000000-da03f39d4590a62481572017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00gi-0900000000-2ec9e62e392a282f6de42017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0002-0009000000-1db6d72ffc02b6efa63d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00ba-1964000000-d35661aaf929a16098542017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00dj-2920000000-b29d21507e63bc3791642017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-05fv-3900000000-8cd56447e4fa2da8c30b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0596-4900000000-0fdf5a6f27425f6540ba2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-052f-6900000000-d6cd49302b0991f7a6812017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00mo-9800000000-fcf363e8a5a69914ad882017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00mp-9600000000-493d479336ae32a151242017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-004j-0029000000-7c715165a4b71930bea52017-07-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-02dj-0349000000-ccef7282ed548096a4d82017-07-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-06dj-4391000000-c5bd1940f400fd8a11f12017-07-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0002-0009000000-e0a478591970f07216332017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-00mk-2049000000-d03aea1301697772cf2e2017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-0abi-3092000000-80dac4c435cb4f3567a62017-07-26View Spectrum
NMR
Spectrum TypeDescriptionDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)2014-09-23View Spectrum
2D NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, predicted)2012-12-05View 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
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal  details
BloodDetected and Quantified0.027 +/- 0.005 uMAdult (>18 years old)BothNormal  details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal  details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.023 +/- 0.0034 uMAdult (>18 years old)BothDepersonalization syndrome  details
Associated Disorders and Diseases
Disease References
Depersonalization disorder
  1. 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 IDsNone
DrugBank IDDB04652  
Phenol Explorer Compound IDNot Available
FooDB IDFDB022684  
KNApSAcK IDNot Available
Chemspider ID5550  
KEGG Compound IDC02140  
BioCyc IDCORTICOSTERONE  
BiGG ID39187  
Wikipedia LinkCorticosterone  
METLIN ID6314  
PubChem Compound5753  
PDB IDNot Available
ChEBI ID16827  
Food Biomarker OntologyNot Available
VMH IDCRTSTRN  
MarkerDB IDNot Available
References
Synthesis ReferenceOliveto, 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
  1. 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  ] 
  2. 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  ] 
  3. 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  ] 
  4. 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  ] 
  5. 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  ] 
  6. 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  ] 
  7. 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  ] 
  8. 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  ] 
  9. 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  ] 
  10. 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  ] 
  11. 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 + Waterdetails
  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 Iondetails
  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 + Waterdetails
Corticosterone + Reduced adrenal ferredoxin + Oxygen → 18-Hydroxycorticosterone + Oxidized adrenal ferredoxin + Waterdetails
Deoxycorticosterone + Reduced ferredoxin + Oxygen → Corticosterone + Oxidized ferredoxin + Waterdetails
  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 + Waterdetails