Jump To Section:

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

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 09:21:39 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0004029

Secondary Accession Numbers

HMDB04029

Metabolite Identification

Common Name

11-Dehydrocorticosterone

Description

11-Dehydrocorticosterone is a mineral corticosteroid. The conversion of inactive 11-ketoglucocorticoids such as 11-dehydrocorticosterone) into active 11b-hydroxyglucocorticoids (such as corticosterone) is catalyzed by 11beta-hydroxysteroid dehydrogenase (11b-HSD1, EC 1.1.1.146), which is expressed in many tissues and plays an important role in metabolically relevant tissues such as the liver, adipose tissue, skeletal muscles and possibly kidney. Chronically elevated local glucocorticoid action as a result of increased 11beta-HSD1 activity rather than elevated systemic glucocorticoid levels has been associated with metabolic syndrome, which is characterized by obesity, insulin resistance, type 2 diabetes and cardiovascular complications. Recent studies indicate that compounds inhibiting 11beta-HSD1 activity ameliorate the adverse effects of excessive glucocorticoid concentrations on metabolic processes, providing promising opportunities for the development of therapeutic interventions. 11-dehydrocorticosterone and corticosterone display antinatriuretic activity, although 11-dehydrocorticosterone is generally a more potent sodium retainer than corticosterone. (PMID: 17584152 , Endocr Metab Immune Disord Drug Targets. 2007 Jun;7(2):125-40.).

Structure

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


  Mrv0541 02231219512D          

 28 31  0  0  1  0            999 V2000
    8.5756   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -6.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5734   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -6.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -6.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   -6.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0023   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878   -6.3622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2878   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169   -5.5372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7169   -6.3622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9444   -5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974   -7.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -7.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983   -6.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -5.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6  5  1  0  0  0  0
 17 15  1  0  0  0  0
 11 16  1  0  0  0  0
 18 17  1  0  0  0  0
 13 11  1  0  0  0  0
 13 18  1  0  0  0  0
 19 15  1  0  0  0  0
 16 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 10  9  1  0  0  0  0
 15 22  1  1  0  0  0
 16 23  1  6  0  0  0
 13 24  1  6  0  0  0
 11 25  1  1  0  0  0
 10 26  2  0  0  0  0
  5 27  1  1  0  0  0
  2 19  1  0  0  0  0
 18 28  2  0  0  0  0
M  END

HMDB0004029
     RDKit          3D
11-Dehydrocorticosterone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.6235    0.3842   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.3066   -0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2522    1.6000    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.6244    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    2.7155    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.4411    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3879   -0.8674    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600   -1.9671    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.6196    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.5618    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.5380    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.5245   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    0.3304   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.8044   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.8204   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.4789   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3786    0.0927   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.8169    0.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0287    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.5242    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    0.0028    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    0.5997   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.2768   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391    0.3846   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.4108    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.2445   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.1669   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.4767   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.6412    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    2.4852    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.3308    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.1348   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -2.9259    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -2.1874    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.4427    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -2.5589    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -1.2651    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    2.6026    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.1514   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    2.3227    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.4203   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.3415   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.9762   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.7550   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.6667    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3944   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.7935    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -1.8256   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.9542    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.2333    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -0.1157   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    1.3397    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    0.1657    1.8168 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  2  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
  6 31  1  1
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv0541 02231219512D          

 28 31  0  0  1  0            999 V2000
    8.5756   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -6.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5734   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -6.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -6.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   -6.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0023   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878   -6.3622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2878   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169   -5.5372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7169   -6.3622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9444   -5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974   -7.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -7.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983   -6.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -5.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6  5  1  0  0  0  0
 17 15  1  0  0  0  0
 11 16  1  0  0  0  0
 18 17  1  0  0  0  0
 13 11  1  0  0  0  0
 13 18  1  0  0  0  0
 19 15  1  0  0  0  0
 16 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 10  9  1  0  0  0  0
 15 22  1  1  0  0  0
 16 23  1  6  0  0  0
 13 24  1  6  0  0  0
 11 25  1  1  0  0  0
 10 26  2  0  0  0  0
  5 27  1  1  0  0  0
  2 19  1  0  0  0  0
 18 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004029

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/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/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16?,19+,20-,21-/m0/s1

> <INCHI_KEY>
FUFLCEKSBBHCMO-IWBQTIMDSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.881793516992246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.408105811333334

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.82102388247558

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864704868727241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953240661973906

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
95.07479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-dehydrocorticosterone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004029
     RDKit          3D
11-Dehydrocorticosterone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.6235    0.3842   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.3066   -0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2522    1.6000    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.6244    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    2.7155    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.4411    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3879   -0.8674    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600   -1.9671    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.6196    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.5618    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.5380    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.5245   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    0.3304   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.8044   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.8204   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.4789   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3786    0.0927   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.8169    0.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0287    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.5242    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    0.0028    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    0.5997   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.2768   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391    0.3846   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.4108    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.2445   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.1669   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.4767   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.6412    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    2.4852    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.3308    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.1348   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -2.9259    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -2.1874    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.4427    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -2.5589    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -1.2651    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    2.6026    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.1514   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    2.3227    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.4203   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.3415   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.9762   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.7550   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.6667    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3944   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.7935    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -1.8256   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.9542    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.2333    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -0.1157   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    1.3397    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    0.1657    1.8168 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  2  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
  6 31  1  1
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      16.008  -7.633   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.342  -8.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.675  -7.633   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.009  -8.403   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.270 -12.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.270 -14.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.937 -11.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.937 -14.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.603 -12.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.603 -14.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.938 -12.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.938 -14.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.604 -11.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.604 -14.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.272 -10.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.272 -11.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.938  -9.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.604 -10.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.345  -9.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.563 -10.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.545 -11.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.261  -9.057   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      16.235 -13.390   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      13.599 -13.338   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      14.930 -11.224   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       8.535 -14.852   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.268 -11.380   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.320  -9.631   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    7   13    6   27                                             
CONECT    6    8   14    5                                                  
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9   26                                                  
CONECT   11   12   16   13   25                                             
CONECT   12   11   14                                                       
CONECT   13    5   11   18   24                                             
CONECT   14   12    6                                                       
CONECT   15   17   19   16   22                                             
CONECT   16   11   15   21   23                                             
CONECT   17   15   18                                                       
CONECT   18   17   13   28                                                  
CONECT   19   15   20    2                                                  
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   13                                                            
CONECT   25   11                                                            
CONECT   26   10                                                            
CONECT   27    5                                                            
CONECT   28   18                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0004029
HETATM    1  C1  UNL     1      -1.623   0.384  -1.549  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.762   0.307  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.252   1.600   0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.232   1.624   0.430  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.732   2.715   0.268  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.075   0.441   0.528  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.388  -0.867   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.160  -1.967   0.897  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.529  -1.620   1.327  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.222  -0.562   0.587  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.538  -0.538   0.578  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.222   0.524  -0.164  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.373   0.330  -0.605  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.544   1.804  -0.379  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.074   1.820  -0.073  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.405   0.479  -0.137  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.379   0.093  -1.607  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.024  -0.817   0.603  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.833  -2.029   0.204  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.259  -1.524   0.316  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.170   0.003   0.400  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.213   0.600  -0.429  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.952   1.277  -1.391  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.639   0.385  -0.102  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.816  -0.411   1.030  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.350  -0.245  -2.106  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.580   0.167  -1.849  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.742   1.477  -1.842  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.501   1.641   1.616  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.703   2.485   0.073  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.301   0.331   1.642  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.453  -1.135  -0.888  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.109  -2.926   0.313  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.554  -2.187   1.824  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.617  -1.443   2.433  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.155  -2.559   1.184  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.166  -1.265   1.090  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.026   2.603   0.249  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.752   2.151  -1.439  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.926   2.323   0.906  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.627   2.420  -0.927  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.419   0.342  -1.978  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.268  -0.976  -1.785  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.716   0.755  -2.166  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.141  -0.667   1.702  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.583  -2.394  -0.793  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.709  -2.793   0.992  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.785  -1.826  -0.617  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.801  -1.954   1.174  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.275   0.233   1.482  1.00  0.00           H  
HETATM   51  H26 UNL     1      -6.108  -0.116  -0.994  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.186   1.340   0.090  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.952   0.166   1.817  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5    5    6
CONECT    6    7   16   31
CONECT    7    8   18   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   11   16
CONECT   11   12   37
CONECT   12   13   13   14
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17
CONECT   17   42   43   44
CONECT   18   19   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22   50
CONECT   22   23   23   24
CONECT   24   25   51   52
CONECT   25   53
END

HMDB0004029
     RDKit          3D
11-Dehydrocorticosterone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.6235    0.3842   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.3066   -0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2522    1.6000    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.6244    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    2.7155    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.4411    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3879   -0.8674    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600   -1.9671    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.6196    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.5618    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.5380    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.5245   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    0.3304   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.8044   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.8204   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.4789   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3786    0.0927   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.8169    0.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0287    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.5242    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    0.0028    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    0.5997   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.2768   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391    0.3846   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.4108    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.2445   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.1669   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.4767   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.6412    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    2.4852    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.3308    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.1348   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -2.9259    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -2.1874    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.4427    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -2.5589    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -1.2651    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    2.6026    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.1514   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    2.3227    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.4203   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.3415   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.9762   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.7550   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.6667    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3944   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.7935    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -1.8256   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.9542    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.2333    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -0.1157   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    1.3397    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    0.1657    1.8168 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  2  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
  6 31  1  1
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Dehydro-corticosterone	HMDB
11-Dehydrocorticosteron	HMDB
11-oxo-11-Deoxycorticosterone	HMDB
11-Oxocorticosterone	HMDB
17-(1-Keto-2-hydroxyethyl)-D4-androsten-3,11-dione	HMDB
17-Deoxycortisone	HMDB
21-Hydroxypregn-4-ene-3,11,20-trione	HMDB
21-Hydroxypregn-4-ene-3,11-20-trione	HMDB
4-Pregnen-21-ol-3,11,20-trione	HMDB
D4-Pregnen-21-ol-3,11,20-trione	HMDB
D4-Pregnene-21-ol-3,11,20-trione	HMDB
Dehydrocorticosterone	HMDB
Dehydrocortocicosterone	HMDB
Kendall'S compound a	HMDB
11-Dehydrocorticosterone, 4-(14)C labeled	HMDB

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.4446

Monoisotopic Molecular Weight

344.198759384

IUPAC Name

(1S,2R,10S,11S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione

Traditional Name

11-dehydrocorticosterone

CAS Registry Number

72-23-1

SMILES

[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H28O4/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/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16?,19+,20-,21-/m0/s1

InChI Key

FUFLCEKSBBHCMO-IWBQTIMDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030192 )

Ontology

Physiological effect

Health effect

Renal system and urinary system

Renal disorder

Kidney cancer (HMDB: HMDB0004029)

Adipose tissue (HMDB: HMDB0004029)
Adipose tissue (HMDB: HMDB0004029)

Nervous tissue

Hepatic tissue (HMDB: HMDB0004029)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 10622271)

Cellular substructure

Organ

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0004029)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004029)

Source

Endogenous

Endogenous (HMDB: HMDB0004029)

Animal

Animal (HMDB: HMDB0004029)

Exogenous

Food

Food (HMDB: HMDB0004029)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0004029)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis (HMDB: HMDB0004029)
Fatty Acid Metabolism (HMDB: HMDB0004029)

Disease pathway

17-alpha-Hydroxylase Deficiency (CYP17) (HMDB: HMDB0004029)
Apparent Mineralocorticoid Excess Syndrome (PathBank: SMP0120649)
3-beta-Hydroxysteroid Dehydrogenase Deficiency (PathBank: SMP0120650)
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia Due to 17 alpha-Hydroxylase Deficiency (PathBank: SMP0120672)
11-beta-Hydroxylase Deficiency (CYP11B1) (PathBank: SMP0120858)
Corticosterone Methyl Oxidase I Deficiency (CMO I) (PathBank: SMP0120860)
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH (HMDB: HMDB0004029)
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH (PathBank: SMP0120470)
21-Hydroxylase Deficiency (CYP21) (PathBank: SMP0120640)
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia Due to 21-Hydroxylase Deficiency (PathBank: SMP0120450)
Corticosterone Methyl Oxidase II Deficiency (CMO II) (PathBank: SMP0120642)

Lipid metabolism pathway (HMDB: HMDB0004029)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0004029)

Cellular process

Cell signaling (HMDB: HMDB0004029)

Biochemical process

Lipid transport (HMDB: HMDB0004029)

Role

Biological role

Human metabolite (HMDB: HMDB0004029)
Membrane stabilizer (HMDB: HMDB0004029)

Molecular messenger

Hormone (HMDB: HMDB0004029)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004029)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.07 m³·mol⁻¹	ChemAxon
Polarizability	37.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.882	31661259
DarkChem	[M-H]-	182.027	31661259
DeepCCS	[M-2H]-	216.522	30932474
DeepCCS	[M+Na]+	191.973	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.74 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8227 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2511.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	489.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	546.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1066.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	431.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1393.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	304.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	267.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	41.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Dehydrocorticosterone	[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3550.9	Standard polar	33892256
11-Dehydrocorticosterone	[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2906.6	Standard non polar	33892256
11-Dehydrocorticosterone	[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3270.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Dehydrocorticosterone,1TMS,isomer #1	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3316.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TMS,isomer #2	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3259.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3146.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TMS,isomer #4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3288.7	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3185.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TMS,isomer #6	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=O)CO	3235.4	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3148.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3070.0	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3544.9	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #10	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C)CC[C@@H]12	3071.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #10	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C)CC[C@@H]12	2993.1	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #10	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C)CC[C@@H]12	3571.9	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #11	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3102.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #11	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	2925.8	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #11	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3612.1	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #12	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3185.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #12	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	2993.6	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #12	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3555.2	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3034.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3012.0	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3643.9	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #2	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3271.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #2	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3079.1	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #2	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3541.7	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3168.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	2996.2	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3605.4	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3209.4	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3071.4	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3527.3	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #5	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3343.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #5	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3026.7	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #5	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3503.2	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #6	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3109.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #6	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3029.7	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #6	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3577.2	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #7	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3117.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #7	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2967.4	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #7	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3627.2	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #8	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3189.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #8	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3032.9	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #8	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3563.9	Standard polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3039.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3055.2	Standard non polar	33892256
11-Dehydrocorticosterone,2TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3585.7	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3091.7	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3125.5	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3528.9	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #10	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2995.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #10	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3029.9	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #10	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3610.3	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C)CC[C@@H]12	2979.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C)CC[C@@H]12	3095.9	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C)CC[C@@H]12	3566.1	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #12	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	2990.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #12	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	2986.7	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #12	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3604.9	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3029.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3155.9	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3512.2	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3104.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3062.8	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3510.2	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #4	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3086.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #4	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3050.0	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #4	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3564.4	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #5	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3178.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #5	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3130.2	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #5	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3506.1	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3032.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3118.9	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3560.9	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #7	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3125.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #7	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2983.6	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #7	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3543.5	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #8	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3195.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #8	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3070.4	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #8	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3496.7	Standard polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3021.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3146.6	Standard non polar	33892256
11-Dehydrocorticosterone,3TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3564.3	Standard polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	2997.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3236.4	Standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3464.7	Standard polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3000.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3156.9	Standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@]2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3481.8	Standard polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #3	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	2973.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #3	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3106.4	Standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #3	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3518.0	Standard polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #4	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3014.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #4	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3045.3	Standard non polar	33892256
11-Dehydrocorticosterone,4TMS,isomer #4	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3526.3	Standard polar	33892256
11-Dehydrocorticosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3592.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3528.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CCC(C(=O)CO)[C@@]2(C)C1	3386.7	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3514.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(C(=O)CO)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3422.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=O)CO)[C@@]3(C)CC(=O)[C@@H]12	3490.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3796.4	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3576.2	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3747.0	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3524.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3486.3	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3778.1	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC(=O)[C@@H]12	3663.5	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC(=O)[C@@H]12	3444.0	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC(=O)[C@@H]12	3774.4	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3564.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3343.4	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3808.3	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2C(O[Si](C)(C)C(C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3486.2	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2C(O[Si](C)(C)C(C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3345.9	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2C(O[Si](C)(C)C(C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3844.3	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3622.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3565.4	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3755.2	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3806.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3507.0	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3726.4	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3720.7	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3524.0	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3734.1	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3660.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3426.1	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3780.3	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3598.6	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3529.4	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1	3782.0	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC(=O)[C@@H]12	3691.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC(=O)[C@@H]12	3467.8	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC(=O)[C@@H]12	3777.7	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3586.3	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3369.5	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3818.3	Standard polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3504.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3484.1	Standard non polar	33892256
11-Dehydrocorticosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3799.8	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3796.4	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3812.2	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3796.1	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]12	3655.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]12	3546.6	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]12	3860.0	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3636.2	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3670.0	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3836.6	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]12	3658.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]12	3530.9	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]12	3861.5	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3881.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3743.6	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3758.8	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3753.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3617.6	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3803.8	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3743.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3727.3	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3777.2	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3670.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3755.0	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3776.2	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3879.8	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3665.6	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3750.5	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3785.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3563.3	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3786.9	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3661.7	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3586.9	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3783.4	Standard polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3692.1	Semi standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3712.5	Standard non polar	33892256
11-Dehydrocorticosterone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1C2=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3832.1	Standard polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3849.2	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3938.6	Standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3740.8	Standard polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3835.0	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3753.4	Standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3755.4	Standard polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3819.2	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3856.7	Standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3750.2	Standard polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3847.9	Semi standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3717.0	Standard non polar	33892256
11-Dehydrocorticosterone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3765.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrocorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ay0-2957000000-6fc60a97523bfe760310	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrocorticosterone GC-MS (1 TMS) - 70eV, Positive	splash10-0w99-2659500000-a5e26ad4a729c9a867d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrocorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydrocorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 10V, Positive-QTOF	splash10-002b-0019000000-d48d3281c7605fd415d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 20V, Positive-QTOF	splash10-056s-0339000000-f07a3d76700b80e9485d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 40V, Positive-QTOF	splash10-0api-4492000000-80b6e037fc1d1086338b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 10V, Negative-QTOF	splash10-0006-0009000000-f015e4b72a589e24a7e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 20V, Negative-QTOF	splash10-08ic-2029000000-f97310fcb21967516849	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 40V, Negative-QTOF	splash10-0ap0-3092000000-ddd908beb917ff18d4ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 10V, Negative-QTOF	splash10-002f-0009000000-943372b86ff9e56ce09d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 20V, Negative-QTOF	splash10-03el-0098000000-90a6dc3c6a8170909d50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 40V, Negative-QTOF	splash10-0296-1193000000-7d8449abca862335c651	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 10V, Positive-QTOF	splash10-002b-0029000000-f4e5c8056552eb42bc35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 20V, Positive-QTOF	splash10-0550-0294000000-33002f06eeb92b214f1f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydrocorticosterone 40V, Positive-QTOF	splash10-0a4i-4890000000-85148d9abab856e92013	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Adipose Tissue
Kidney
Liver
Placenta

Pathways

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

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0278 +/- 0.0060 uM	Elderly (>65 years old)	Male	Kidney cancer	10622271	details
Blood	Detected and Quantified	0.0142 +/- 0.0039 uM	Elderly (>65 years old)	Male	Kidney Cancer	10622271	details
Blood	Detected and Quantified	0.0204 +/- 0.0034 uM	Elderly (>65 years old)	Female	Kidney Cancer	10622271	details
Blood	Detected and Quantified	0.0336 +/- 0.0054 uM	Elderly (>65 years old)	Female	Kidney Cancer	10622271	details

Associated Disorders and Diseases

Disease References

Kidney cancer
Tortorella C, Aragona F, Nussdorfer GG: In vivo evidence that human adrenal glands possess 11 beta-hydroxysteroid dehydrogenase activity. Life Sci. 1999;65(26):2823-7. [PubMed:10622271 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023282

KNApSAcK ID

Not Available

Chemspider ID

24850107

KEGG Compound ID

C05490

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

11-Dehydrocorticosterone

METLIN ID

7003

PubChem Compound

13783449

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Nikiforova, O. K.; Suvorov, N. N. Steroids. IV. Synthesis of 11-dehydrocorticosterone from 11-oxopregesterone. Zhurnal Obshchei Khimii (1959), 29 2428-31.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ronquist-Nii Y, Edlund PO: Determination of corticosteroids in tissue samples by liquid chromatography-tandem mass spectrometry. J Pharm Biomed Anal. 2005 Feb 23;37(2):341-50. [PubMed:15708676 ]
Walker BR, Rodin A, Taylor NF, Clayton RN: Endogenous inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 do not explain abnormal cortisol metabolism in polycystic ovary syndrome. Clin Endocrinol (Oxf). 2000 Jan;52(1):77-80. [PubMed:10651756 ]
Edwards CR, Benediktsson R, Lindsay RS, Seckl JR: 11 beta-Hydroxysteroid dehydrogenases: key enzymes in determining tissue-specific glucocorticoid effects. Steroids. 1996 Apr;61(4):263-9. [PubMed:8733012 ]
Livingstone DE, Jones GC, Smith K, Jamieson PM, Andrew R, Kenyon CJ, Walker BR: Understanding the role of glucocorticoids in obesity: tissue-specific alterations of corticosterone metabolism in obese Zucker rats. Endocrinology. 2000 Feb;141(2):560-3. [PubMed:10650936 ]
Atanasov AG, Odermatt A: Readjusting the glucocorticoid balance: an opportunity for modulators of 11beta-hydroxysteroid dehydrogenase type 1 activity? Endocr Metab Immune Disord Drug Targets. 2007 Jun;7(2):125-40. [PubMed:17584152 ]

Enzymes

Enzyme Details

1. 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

2. 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

3. Corticosteroid 11-beta-dehydrogenase isozyme 1

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

Reactions

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

Showing metabocard for 11-Dehydrocorticosterone (HMDB0004029)

MOL for HMDB0004029 (11-Dehydrocorticosterone)

3D MOL for HMDB0004029 (11-Dehydrocorticosterone)

3D SDF for HMDB0004029 (11-Dehydrocorticosterone)

3D-SDF for HMDB0004029 (11-Dehydrocorticosterone)

PDB for HMDB0004029 (11-Dehydrocorticosterone)

3D PDB for HMDB0004029 (11-Dehydrocorticosterone)

SMILES for HMDB0004029 (11-Dehydrocorticosterone)

INCHI for HMDB0004029 (11-Dehydrocorticosterone)

Structure for HMDB0004029 (11-Dehydrocorticosterone)

3D Structure for HMDB0004029 (11-Dehydrocorticosterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions