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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:39:18 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062609

Secondary Accession Numbers

HMDB62609

Metabolite Identification

Common Name

5beta-dihydrodeoxycorticosterone

Description

5beta-dihydrodeoxycorticosterone, also known as 21-hydroxy-5beta-pregnane-3,20-dione or hydroxydione, 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. 5beta-dihydrodeoxycorticosterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05281412422D          

 29 32  0  0  0  0            999 V2000
    4.5465    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0147    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5659    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2639    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 18 19  1  6  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 19  2  0  0  0  0
 13 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 18 29  1  1  0  0  0
M  END

HMDB0062609
     RDKit          3D
5beta-dihydrodeoxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7577   -0.0815   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.5266   -0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1185   -1.8249    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.7241    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.4730    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0943    0.7656    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654    1.9728    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    1.7549    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.9788   -0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0984    1.1331   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.1385   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -0.2326   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -1.3096   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.2609    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.4877   -0.1425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0382   -1.0938   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.4172    0.9809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2344    1.4578    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5403    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -0.6096    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3786   -0.5131   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -1.5581   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    0.6648   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    0.3784   -2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4973   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9873   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.6355   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.3063   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -2.5023    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0669    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -2.5517    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.2489    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.9160   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.1650    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    2.8741    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.3000    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.7438    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.4008   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.8893   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.5215    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -2.2665   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -1.2452    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -2.2728    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.7534    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.2855   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -1.5760   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.8076   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.1773    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    2.0058    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.1696    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.1140    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.0395    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.5882    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.1333   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    1.4822   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184    0.8095   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  1
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END


  Mrv0541 05281412422D          

 29 32  0  0  0  0            999 V2000
    4.5465    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0147    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5659    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2639    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 18 19  1  6  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 19  2  0  0  0  0
 13 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062609

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

> <INCHI_KEY>
USPYDUPOCUYHQL-VEVMSBRDSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60562526332246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.3771906896666675

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86472632401048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953178742344527

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
93.58079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxydione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062609
     RDKit          3D
5beta-dihydrodeoxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7577   -0.0815   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.5266   -0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1185   -1.8249    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.7241    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.4730    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0943    0.7656    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654    1.9728    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    1.7549    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.9788   -0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0984    1.1331   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.1385   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -0.2326   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -1.3096   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.2609    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.4877   -0.1425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0382   -1.0938   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.4172    0.9809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2344    1.4578    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5403    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -0.6096    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3786   -0.5131   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -1.5581   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    0.6648   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    0.3784   -2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4973   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9873   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.6355   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.3063   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -2.5023    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0669    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -2.5517    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.2489    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.9160   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.1650    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    2.8741    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.3000    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.7438    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.4008   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.8893   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.5215    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -2.2665   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -1.2452    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -2.2728    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.7534    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.2855   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -1.5760   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.8076   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.1773    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    2.0058    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.1696    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.1140    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.0395    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.5882    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.1333   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    1.4822   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184    0.8095   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  1
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 28-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-MAY-14         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.790   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.031   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.501   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.493   4.025   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.558   4.446   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      10.056  -1.856   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.971  -1.311   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.821  -1.125   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.024   2.758   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    4   13                                                       
CONECT    4    3   15                                                       
CONECT    5    6   16                                                       
CONECT    6    5   18                                                       
CONECT    7    9   14                                                       
CONECT    8   10   17                                                       
CONECT    9    7   20                                                       
CONECT   10    8   21                                                       
CONECT   11   13   14                                                       
CONECT   12   19   22                                                       
CONECT   13    3   11   20   25                                             
CONECT   14    7   11   23                                                  
CONECT   15    4   16   17   26                                             
CONECT   16    5   15   21   27                                             
CONECT   17    8   15   20   28                                             
CONECT   18    6   19   21   29                                             
CONECT   19   12   18   24                                                  
CONECT   20    1    9   13   17                                             
CONECT   21    2   10   16   18                                             
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   19                                                            
CONECT   25   13                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0062609
HETATM    1  C1  UNL     1       1.758  -0.081  -1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.889  -0.527  -0.018  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.119  -1.825   0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.203  -1.724   0.780  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.960  -0.473   0.706  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.094   0.766   0.407  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.765   1.973   1.024  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.263   1.755   1.004  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.653   0.979  -0.232  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.098   1.133  -0.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.775  -0.139  -0.910  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.472  -0.233  -1.895  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.583  -1.310  -0.023  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.258  -1.261   0.661  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.209  -0.488  -0.143  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.038  -1.094  -1.491  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.214   0.417   0.981  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.234   1.458   1.180  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.417   0.540   1.558  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.274  -0.610   0.524  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.379  -0.513  -0.436  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.046  -1.558  -0.601  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.784   0.665  -1.218  1.00  0.00           C  
HETATM   24  O3  UNL     1       5.890   0.378  -2.045  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.773  -0.497  -1.825  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.699   0.987  -1.605  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.508  -0.636  -2.046  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.068  -2.306  -0.867  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.808  -2.502   0.715  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.067  -2.067   1.854  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.856  -2.552   0.369  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.349  -0.249   1.749  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.103   0.916  -0.672  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.393   2.165   2.053  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.567   2.874   0.398  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.650   1.300   1.938  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.800   2.744   0.938  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.043   1.401  -1.079  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.224   1.889  -1.370  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.607   1.522   0.367  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.742  -2.266  -0.560  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.378  -1.245   0.765  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.870  -2.273   0.861  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.334  -0.753   1.645  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.747  -0.285  -2.205  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.991  -1.576  -1.807  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.195  -1.808  -1.476  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.141  -0.177   1.920  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.563   2.006   0.295  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.024   2.170   1.982  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.157   0.114   2.545  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.376   1.039   1.483  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.327  -1.588   1.087  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.013   1.133  -1.834  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.110   1.482  -0.502  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.718   0.809  -1.678  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   17   20
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   15   32
CONECT    6    7   17   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   15   38
CONECT   10   11   39   40
CONECT   11   12   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53
CONECT   21   22   22   23
CONECT   23   24   54   55
CONECT   24   56
END

HMDB0062609
     RDKit          3D
5beta-dihydrodeoxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7577   -0.0815   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.5266   -0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1185   -1.8249    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.7241    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.4730    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0943    0.7656    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654    1.9728    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    1.7549    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.9788   -0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0984    1.1331   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.1385   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -0.2326   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -1.3096   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.2609    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.4877   -0.1425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0382   -1.0938   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.4172    0.9809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2344    1.4578    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5403    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -0.6096    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3786   -0.5131   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -1.5581   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    0.6648   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    0.3784   -2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4973   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9873   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.6355   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.3063   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -2.5023    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0669    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -2.5517    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.2489    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.9160   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.1650    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    2.8741    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.3000    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.7438    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.4008   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.8893   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.5215    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -2.2665   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -1.2452    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -2.2728    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.7534    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.2855   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -1.5760   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.8076   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.1773    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    2.0058    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.1696    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.1140    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.0395    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.5882    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.1333   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    1.4822   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184    0.8095   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  1
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21-Hydroxy-5beta-pregnane-3,20-dione	ChEBI
Hydroxydione	ChEBI
21-Hydroxy-5b-pregnane-3,20-dione	Generator
21-Hydroxy-5β-pregnane-3,20-dione	Generator
5b-Dihydrodeoxycorticosterone	Generator
5Β-dihydrodeoxycorticosterone	Generator
5 alpha-Dihydro-11-deoxycorticosterone	HMDB
Viadril	HMDB
Hydroxydione sodium	HMDB
Viadryl	HMDB
Hydroxydione, (5 alpha)-isomer	HMDB
21-Hydroxy-5 alpha-pregnane-3,20-dione	HMDB
Predion	HMDB

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.477

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

Traditional Name

hydroxydione

CAS Registry Number

303-01-5

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO

InChI Identifier

InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

InChI Key

USPYDUPOCUYHQL-VEVMSBRDSA-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-oxosteroid
3-oxo-5-beta-steroid
Oxosteroid
Alpha-hydroxy ketone
Cyclic ketone
Ketone
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:86384 )
20-oxo steroid (CHEBI:86384 )
21-hydroxy steroid (CHEBI:86384 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.016 g/l	ALOGPS
LogP	3.43	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.43	ALOGPS
logP	3.38	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.58 m³·mol⁻¹	ChemAxon
Polarizability	38.61 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]+	178.377	31661259
DarkChem	[M-H]-	176.513	31661259
DeepCCS	[M-2H]-	212.725	30932474
DeepCCS	[M+Na]+	187.146	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-dihydrodeoxycorticosterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO	2002.8	Standard polar	33892256
5beta-dihydrodeoxycorticosterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO	2836.3	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO	3014.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-dihydrodeoxycorticosterone,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3020.3	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2985.8	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	3042.4	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	3029.5	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3015.8	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3014.4	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3011.7	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3409.2	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3030.2	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	2939.4	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3431.8	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3004.7	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	2956.4	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3429.7	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3064.9	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2988.4	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3405.4	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3024.0	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2921.8	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3435.1	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3027.5	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2935.4	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3432.8	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2996.7	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2870.3	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3452.6	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2982.3	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2883.2	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3449.4	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3074.7	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3022.8	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3392.2	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3064.6	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3054.8	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3393.1	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3045.5	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2955.4	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3412.6	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2982.5	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3412.7	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3303.9	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3261.7	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC[C@@H]2C1	3290.6	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3265.3	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3258.3	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3553.7	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3499.9	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3613.6	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3525.3	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3475.8	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3620.7	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3551.9	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3349.5	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3638.1	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3511.0	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3398.0	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3639.2	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1	3550.6	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1	3298.4	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1	3643.0	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3544.4	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3341.8	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3642.2	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1	3478.2	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1	3255.3	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1	3658.6	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3449.8	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3292.6	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3657.2	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3819.8	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3575.5	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3667.2	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3803.9	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3649.1	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3670.6	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3764.6	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3489.3	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3679.4	Standard polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3730.0	Semi standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3542.2	Standard non polar	33892256
5beta-dihydrodeoxycorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3682.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-dihydrodeoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-107m-0293000000-19151626690502ed9eee	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-dihydrodeoxycorticosterone GC-MS (1 TMS) - 70eV, Positive	splash10-0umr-1339000000-3976674d38b6954e4e54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-dihydrodeoxycorticosterone 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 - 5beta-dihydrodeoxycorticosterone 10V, Positive-QTOF	splash10-00lr-0029000000-76e5479f28bc001583ae	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 20V, Positive-QTOF	splash10-0gc0-1197000000-033d02dc0313ac5aa375	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 40V, Positive-QTOF	splash10-0aou-2392000000-8e427cd3969f313eb315	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 10V, Negative-QTOF	splash10-001i-0009000000-dd2f51868f9fd379846d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 20V, Negative-QTOF	splash10-0m60-2049000000-281266758f13c6db9023	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 40V, Negative-QTOF	splash10-0ab9-5092000000-60ecc72a9b13c793c2dd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 10V, Negative-QTOF	splash10-001i-0009000000-624be9df633e48f47ffc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 20V, Negative-QTOF	splash10-001i-0049000000-33414bfc017e474d1f6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 40V, Negative-QTOF	splash10-0pk9-5069000000-f1e1862a848917d87d10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 10V, Positive-QTOF	splash10-001i-0009000000-e2b024518a701f3b5f8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 20V, Positive-QTOF	splash10-015a-0695000000-bae950f01c2abe8c3c09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-dihydrodeoxycorticosterone 40V, Positive-QTOF	splash10-0006-9700000000-a22768c2d6da0af84aea	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08956

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxydione

METLIN ID

Not Available

PubChem Compound

257630

PDB ID

Not Available

ChEBI ID

86384

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5beta-dihydrodeoxycorticosterone (HMDB0062609)

MOL for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

3D MOL for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

3D SDF for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

3D-SDF for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

PDB for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

3D PDB for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

SMILES for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

INCHI for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

Structure for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

3D Structure for HMDB0062609 (5beta-dihydrodeoxycorticosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra