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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:00:25 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060407

Secondary Accession Numbers

HMDB60407

Metabolite Identification

Common Name

5alpha-Dihydrodeoxycorticosterone

Description

5alpha-Dihydrodeoxycorticosterone, also known as 5alpha-pregnan-21-ol-3,20-dione or hydroxydione sodium, 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. 5alpha-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

HMDB0060407
     RDKit          3D
5alpha-Dihydrodeoxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.9205   -0.0558    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.3243    0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9863    1.5750    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    1.4665   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    0.3982    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161    0.5157    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -0.8672    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -0.7951   -0.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4176   -2.1359   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.1591   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.9607    0.1301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9262    0.3012   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1214    1.5410   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.3580   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    0.2866   -0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998    0.6240    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.1813   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2801    0.7442   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.0710   -2.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.3418   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.1612   -0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -1.4601   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -1.9902    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.0102   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7634    0.4015    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.4344    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.1285    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.4761    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.8053    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.4232   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.3042   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.9922    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -1.6858    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.5401   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -2.6783    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -2.7846   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -2.2363   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -3.0529    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.0658    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.1436   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.3238   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.9453    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.1845   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.3249   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.1440    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.7282    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.2566    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.5444   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.4958    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.8477    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    3.0213   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -1.2701    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.2185   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.0066   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.9830    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.1661   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
  8  2  1  0
 24 11  1  0
 12  2  1  0
 24 15  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
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  6
 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  6
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
M  END


  Mrv0541 05161318002D          

 24 27  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -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
    1.3367    0.1741    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
    3.7345    1.4789    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
    2.9224    1.6241    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
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    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
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   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  6  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  1  0  0  0
 16  5  1  6  0  0  0
 16 15  1  0  0  0  0
 17  8  1  6  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
M  END
> <DATABASE_ID>
HMDB0060407

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=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-/m0/s1

> <INCHI_KEY>
USPYDUPOCUYHQL-KVHKMPIWSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.739017663897314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060407
     RDKit          3D
5alpha-Dihydrodeoxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.9205   -0.0558    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.3243    0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9863    1.5750    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    1.4665   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    0.3982    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161    0.5157    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -0.8672    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -0.7951   -0.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4176   -2.1359   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.1591   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.9607    0.1301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9262    0.3012   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1214    1.5410   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.3580   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    0.2866   -0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998    0.6240    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.1813   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2801    0.7442   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.0710   -2.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.3418   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.1612   -0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -1.4601   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -1.9902    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.0102   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7634    0.4015    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.4344    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.1285    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.4761    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.8053    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.4232   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.3042   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.9922    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -1.6858    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.5401   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -2.6783    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -2.7846   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -2.2363   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -3.0529    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.0658    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.1436   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.3238   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.9453    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.1845   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.3249   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.1440    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.7282    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.2566    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.5444   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.4958    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.8477    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    3.0213   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -1.2701    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.2185   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.0066   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.9830    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.1661   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
  8  2  1  0
 24 11  1  0
 12  2  1  0
 24 15  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
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  6
 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  6
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   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   2.761   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   3.032   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       6.502   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   4.447   0.000  0.00  0.00           O+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                                                  
CONECT   14    7   11   23                                                  
CONECT   15    4   16   17                                                  
CONECT   16    5   15   21                                                  
CONECT   17    8   15   20                                                  
CONECT   18    6   19   21                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0060407
HETATM    1  C1  UNL     1      -1.920  -0.056   1.936  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.206   0.324   0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.986   1.575   0.430  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.253   1.467  -0.432  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.133   0.398   0.152  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.316   0.516   0.308  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.411  -0.867   0.540  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.059  -0.795  -0.094  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.418  -2.136  -0.035  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.969  -2.159  -0.400  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.199  -0.961   0.130  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.926   0.301  -0.281  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.121   1.541  -0.210  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.183   1.358  -0.980  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.963   0.287  -0.306  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.200   0.624   1.124  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.173  -0.181  -1.063  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.280   0.744  -1.189  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.609   1.071  -2.343  1.00  0.00           O  
HETATM   20  C18 UNL     1       5.060   1.342  -0.108  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.050   2.161  -0.633  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.498  -1.460  -0.277  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.110  -1.990   0.128  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.149  -1.010  -0.451  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.763   0.401   2.532  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.007   0.434   2.312  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.981  -1.129   2.110  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.476   2.476   0.105  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.386   1.805   1.462  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.803   2.423  -0.307  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.026   1.304  -1.485  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.378  -0.992   1.634  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.969  -1.686   0.047  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.213  -0.540  -1.172  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.591  -2.678   0.935  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.948  -2.785  -0.795  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.775  -2.236  -1.488  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.508  -3.053   0.078  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.141  -1.066   1.236  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.197   0.144  -1.367  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.669   2.324  -0.814  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.054   1.945   0.788  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.990   1.185  -2.038  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.742   2.325  -0.839  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.063   0.144   1.589  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.152   1.728   1.240  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.312   0.257   1.719  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.814  -0.544  -2.040  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.615   0.496   0.397  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.467   1.848   0.677  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.136   3.021  -0.171  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.134  -1.270   0.586  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.955  -2.218  -0.922  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.940  -3.007  -0.267  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.023  -1.983   1.247  1.00  0.00           H  
HETATM   56  H32 UNL     1       1.073  -1.166  -1.560  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    8   12
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    6    7
CONECT    7    8   32   33
CONECT    8    9   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   24   39
CONECT   12   13   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   17   24
CONECT   16   45   46   47
CONECT   17   18   22   48
CONECT   18   19   19   20
CONECT   20   21   49   50
CONECT   21   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   56
END

HMDB0060407
     RDKit          3D
5alpha-Dihydrodeoxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.9205   -0.0558    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.3243    0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9863    1.5750    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    1.4665   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    0.3982    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161    0.5157    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -0.8672    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -0.7951   -0.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4176   -2.1359   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.1591   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.9607    0.1301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9262    0.3012   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1214    1.5410   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.3580   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    0.2866   -0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998    0.6240    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.1813   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2801    0.7442   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.0710   -2.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.3418   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.1612   -0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -1.4601   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -1.9902    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.0102   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7634    0.4015    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.4344    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.1285    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.4761    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.8053    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.4232   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.3042   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.9922    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -1.6858    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.5401   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -2.6783    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -2.7846   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -2.2363   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -3.0529    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.0658    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.1436   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.3238   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.9453    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.1845   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.3249   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.1440    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.7282    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.2566    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.5444   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.4958    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.8477    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    3.0213   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -1.2701    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.2185   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.0066   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.9830    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.1661   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
  8  2  1  0
 24 11  1  0
 12  2  1  0
 24 15  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
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  6
 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  6
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5alpha-Pregnan-21-ol-3,20-dione	Kegg
Allopregnane-21-ol-3,20-dione	Kegg
5a-Pregnan-21-ol-3,20-dione	Generator
5Α-pregnan-21-ol-3,20-dione	Generator
5a-Dihydrodeoxycorticosterone	Generator
5Α-dihydrodeoxycorticosterone	Generator
Viadryl	MeSH
Hydroxydione, (5 alpha)-isomer	MeSH
5 alpha-Dihydro-11-deoxycorticosterone	MeSH
Hydroxydione sodium	MeSH
21-Hydroxy-5 alpha-pregnane-3,20-dione	MeSH
Predion	MeSH
Viadril	MeSH
Hydroxydione	MeSH

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.477

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=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-/m0/s1

InChI Key

USPYDUPOCUYHQL-KVHKMPIWSA-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-alpha-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

21-hydroxy steroid (CHEBI:81468 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060407)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
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	38.74 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]+	180.086	31661259
DarkChem	[M-H]-	176.556	31661259
DeepCCS	[M-2H]-	221.402	30932474
DeepCCS	[M+Na]+	197.129	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.8	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
5alpha-Dihydrodeoxycorticosterone	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	2002.8	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	2836.3	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	3014.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Dihydrodeoxycorticosterone,1TMS,isomer #1	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3020.3	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2985.8	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,1TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12	3041.3	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3029.5	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,1TMS,isomer #5	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3015.8	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3014.4	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3011.7	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3409.2	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3004.7	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	2956.4	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3429.7	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3028.9	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	2934.2	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3429.7	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #4	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3064.9	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #4	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	2988.4	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #4	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3405.4	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3024.0	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2921.8	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3435.1	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3027.5	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2935.4	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3432.8	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3000.1	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	2865.2	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3450.8	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2982.3	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2883.2	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3449.4	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3074.7	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3022.8	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3392.2	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3064.6	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3054.8	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3393.1	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2982.5	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3412.7	Standard polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3047.1	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	2949.7	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3411.0	Standard polar	33892256
5alpha-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
5alpha-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
5alpha-Dihydrodeoxycorticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1	3290.6	Semi standard non polar	33892256
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-Dihydrodeoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3550.6	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3298.4	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3643.0	Standard polar	33892256
5alpha-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
5alpha-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
5alpha-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
5alpha-Dihydrodeoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3478.2	Semi standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3255.3	Standard non polar	33892256
5alpha-Dihydrodeoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3658.6	Standard polar	33892256
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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
5alpha-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 - 5alpha-Dihydrodeoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-107m-0293000000-6f6e0dbcd6e4d5b383e8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Dihydrodeoxycorticosterone GC-MS (1 TMS) - 70eV, Positive	splash10-0umr-1339000000-14e061d0993e11d19a8f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-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 - 5alpha-Dihydrodeoxycorticosterone 10V, Positive-QTOF	splash10-00lr-0029000000-c72578b5738d40c22143	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 20V, Positive-QTOF	splash10-0le9-2198000000-90ffaf52c7eb99ad7330	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 40V, Positive-QTOF	splash10-0pbm-2491000000-cb2f541bfbb628fb8ffa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 10V, Negative-QTOF	splash10-001i-0009000000-67ebcf5043d4d512d704	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 20V, Negative-QTOF	splash10-0m60-2039000000-f0fee0773db9521844b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 40V, Negative-QTOF	splash10-0ab9-5091000000-8ab27c313f4d211dcec1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 10V, Positive-QTOF	splash10-00lr-0029000000-44173266d1a3a1396494	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 20V, Positive-QTOF	splash10-0pi0-0291000000-114918383de4c2b50109	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 40V, Positive-QTOF	splash10-054o-5900000000-f7b5e6597836ebe1228b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 10V, Negative-QTOF	splash10-001i-0009000000-624be9df633e48f47ffc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 20V, Negative-QTOF	splash10-0089-2049000000-5dc503bd3c18fe8ec1b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Dihydrodeoxycorticosterone 40V, Negative-QTOF	splash10-004i-1089000000-1f90af7e7ce70f9fcbe6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18040

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydrodeoxycorticosterone

METLIN ID

Not Available

PubChem Compound

6451493

PDB ID

Not Available

ChEBI ID

81468

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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.

Enzymes

Enzyme Details

1. Aldo-keto reductase family 1 member C3

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the conversion of aldehydes and ketones to alcohols. Catalyzes the reduction of prostaglandin (PG) D2, PGH2 and phenanthrenequinone (PQ) and the oxidation of 9-alpha,11-beta-PGF2 to PGD2. Functions as a bi-directional 3-alpha-, 17-beta- and 20-alpha HSD. Can interconvert active androgens, estrogens and progestins with their cognate inactive metabolites. Preferentially transforms androstenedione (4-dione) to testosterone.
Gene Name:: AKR1C3
Uniprot ID:: P42330
Molecular weight:: 36866.91

Reactions

5alpha-Dihydrodeoxycorticosterone + NADPH + Hydrogen Ion → Tetrahydrodeoxycorticosterone + NADP	details

Enzyme Details

2. Aldo-keto reductase family 1 member C1

General function:: Involved in oxidoreductase activity
Specific function:: Converts progesterone to its inactive form, 20-alpha-dihydroxyprogesterone (20-alpha-OHP). In the liver and intestine, may have a role in the transport of bile. May have a role in monitoring the intrahepatic bile acid concentration. Has a low bile-binding ability. May play a role in myelin formation.
Gene Name:: AKR1C1
Uniprot ID:: Q04828
Molecular weight:: 36788.02

Reactions

5alpha-Dihydrodeoxycorticosterone + NADPH + Hydrogen Ion → Tetrahydrodeoxycorticosterone + NADP	details

Enzyme Details

3. Aldo-keto reductase family 1 member C2

General function:: Involved in oxidoreductase activity
Specific function:: Works in concert with the 5-alpha/5-beta-steroid reductases to convert steroid hormones into the 3-alpha/5-alpha and 3-alpha/5-beta-tetrahydrosteroids. Catalyzes the inactivation of the most potent androgen 5-alpha-dihydrotestosterone (5-alpha-DHT) to 5-alpha-androstane-3-alpha,17-beta-diol (3-alpha-diol). Has a high bile-binding ability.
Gene Name:: AKR1C2
Uniprot ID:: P52895
Molecular weight:: 15747.91

Reactions

5alpha-Dihydrodeoxycorticosterone + NADPH + Hydrogen Ion → Tetrahydrodeoxycorticosterone + NADP	details

Showing metabocard for 5alpha-Dihydrodeoxycorticosterone (HMDB0060407)

MOL for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

3D MOL for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

3D SDF for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

3D-SDF for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

PDB for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

3D PDB for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

SMILES for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

INCHI for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

Structure for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

3D Structure for HMDB0060407 (5alpha-Dihydrodeoxycorticosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions