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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 10:49:45 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006753

Secondary Accession Numbers

HMDB06753

Metabolite Identification

Common Name

3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al

Description

3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al, also known as not available, 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. 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 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 02231220502D          

 26 29  0  0  1  0            999 V2000
   19.2936  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2936  -11.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0080  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -11.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0080  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514  -11.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514   -9.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6505  -10.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1355  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6505   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9054   -8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3534   -7.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7125   -8.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9674   -7.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0103   -8.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3791   -8.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225   -9.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5790  -12.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
  2 25  1  6  0  0  0
  5 26  1  0  0  0  0
M  END

HMDB0006753
     RDKit          3D
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.6871   -0.7635    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.1479    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.2380    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.0063    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    0.7705   -1.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2840    1.9900   -1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.0201   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.9371   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -2.1417   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -2.4002    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.1122    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -0.0788    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.2517    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    2.2886    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2419    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.1124    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.2099   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.3586   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.1416    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    0.5562   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.0868   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.0379   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.4456   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.6595    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -2.2117    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -1.1737    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.0105    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -1.3422    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -1.4481    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.8628   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    1.6706    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.9737    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    0.2235    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    0.1763   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    1.8685   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.6369   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.6457   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.2887   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -3.0766   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -2.0037   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -2.8337    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -3.1338   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.7038   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2872    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.4970   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    3.1099    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    1.2164    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.1944    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.7890   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.0748    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    2.3399   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    2.5333    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    3.2690   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.8706   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -2.0927    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -3.1501    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.3828   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.1202    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END


  Mrv0541 02231220502D          

 26 29  0  0  1  0            999 V2000
   19.2936  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2936  -11.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0080  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -11.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0080  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514  -11.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514   -9.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6505  -10.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1355  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6505   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9054   -8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3534   -7.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7125   -8.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9674   -7.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0103   -8.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3791   -8.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225   -9.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5790  -12.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
  2 25  1  6  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006753

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?,19?,20?,21?/m1/s1

> <INCHI_KEY>
YWTDWORQGPLRLL-NDCWLUSSSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44703455864888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.8940014376666665

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917982224952237

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820478141986094

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569557732232616

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
96.99319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006753
     RDKit          3D
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.6871   -0.7635    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.1479    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.2380    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.0063    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    0.7705   -1.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2840    1.9900   -1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.0201   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.9371   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -2.1417   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -2.4002    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.1122    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -0.0788    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.2517    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    2.2886    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2419    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.1124    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.2099   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.3586   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.1416    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    0.5562   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.0868   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.0379   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.4456   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.6595    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -2.2117    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -1.1737    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.0105    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -1.3422    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -1.4481    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.8628   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    1.6706    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.9737    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    0.2235    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    0.1763   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    1.8685   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.6369   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.6457   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.2887   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -3.0766   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -2.0037   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -2.8337    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -3.1338   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.7038   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2872    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.4970   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    3.1099    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    1.2164    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.1944    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.7890   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.0748    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    2.3399   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    2.5333    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    3.2690   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.8706   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -2.0927    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -3.1501    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.3828   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.1202    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      36.015 -20.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.015 -21.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.348 -22.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.682 -21.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.682 -20.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.348 -19.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.016 -22.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.349 -21.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.349 -20.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.016 -19.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.683 -19.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.683 -17.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.349 -17.229   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.016 -17.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.148 -20.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.053 -18.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.148 -17.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.623 -16.058   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      43.593 -14.914   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      46.130 -15.738   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      46.606 -14.273   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      42.953 -16.482   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      41.774 -15.491   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      38.682 -17.229   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.681 -22.619   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      38.682 -18.769   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   22                                             
CONECT   13   12   14                                                       
CONECT   14   13   10   24                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   12   23                                                       
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25    2                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0006753
HETATM    1  C1  UNL     1      -2.687  -0.764   2.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.130  -0.148   0.797  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.793   1.238   0.725  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.250   1.006   0.321  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.249   0.771  -1.175  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.284   1.990  -1.850  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.991  -0.020  -1.528  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.700  -0.937  -0.329  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.949  -2.142  -0.743  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.690  -2.400   0.030  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.071  -1.112   0.052  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.672  -0.079   0.903  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.049   1.252   0.555  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.563   2.289   1.371  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.429   1.242   0.796  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.140   0.112   0.095  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.058   0.210  -1.371  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.860  -0.359  -2.091  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.515  -0.142   0.573  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.597   0.556  -0.133  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.483  -0.087  -0.682  1.00  0.00           O  
HETATM   22  C18 UNL     1       4.652   2.038  -0.201  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.815   2.446  -0.891  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.704  -1.659   0.431  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.343  -2.212   0.053  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.440  -1.174   0.570  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.012   0.011   2.800  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.870  -1.342   2.616  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.518  -1.448   1.892  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.358   1.863  -0.057  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.782   1.671   1.739  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.798   1.974   0.516  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.735   0.224   0.900  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.148   0.176  -1.459  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.087   1.869  -2.805  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.141  -0.637  -2.441  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.139   0.646  -1.728  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.732  -1.289  -0.022  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.582  -3.077  -0.774  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.636  -2.004  -1.819  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.856  -2.834   1.023  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.086  -3.134  -0.558  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.073  -0.704  -0.986  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.331  -0.287   1.957  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.219   1.497  -0.526  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.474   3.110   0.815  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.685   1.216   1.871  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.826   2.194   0.397  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.282   0.789  -1.833  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.542   0.075   1.678  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.810   2.340  -0.893  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.601   2.533   0.771  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.188   3.269  -0.498  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.427  -1.871  -0.382  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.087  -2.093   1.377  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.201  -3.150   0.661  1.00  0.00           H  
HETATM   57  H31 UNL     1       2.231  -2.383  -1.015  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.451  -1.120   1.676  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    7   34
CONECT    6   35
CONECT    7    8   36   37
CONECT    8    9   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   26   43
CONECT   12   13   44
CONECT   13   14   15   45
CONECT   14   46
CONECT   15   16   47   48
CONECT   16   17   19   26
CONECT   17   18   18   49
CONECT   19   20   24   50
CONECT   20   21   21   22
CONECT   22   23   51   52
CONECT   23   53
CONECT   24   25   54   55
CONECT   25   26   56   57
CONECT   26   58
END

HMDB0006753
     RDKit          3D
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.6871   -0.7635    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.1479    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.2380    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.0063    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    0.7705   -1.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2840    1.9900   -1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.0201   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.9371   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -2.1417   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -2.4002    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.1122    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -0.0788    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.2517    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    2.2886    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2419    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.1124    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.2099   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.3586   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.1416    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    0.5562   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.0868   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.0379   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.4456   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.6595    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -2.2117    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -1.1737    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.0105    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -1.3422    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -1.4481    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.8628   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    1.6706    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.9737    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    0.2235    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    0.1763   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    1.8685   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.6369   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.6457   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.2887   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -3.0766   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -2.0037   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -2.8337    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -3.1338   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.7038   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2872    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.4970   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    3.1099    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    1.2164    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.1944    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.7890   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.0748    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    2.3399   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    2.5333    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    3.2690   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.8706   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -2.0927    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -3.1501    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.3828   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.1202    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al	HMDB

Chemical Formula

C₂₁H₃₂O₅

Average Molecular Weight

364.4758

Monoisotopic Molecular Weight

364.224974134

IUPAC Name

(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

Traditional Name

(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O

InChI Identifier

InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?,19?,20?,21?/m1/s1

InChI Key

YWTDWORQGPLRLL-NDCWLUSSSA-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
20-oxosteroid
Pregnane-skeleton
18-oxosteroid
3-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
11-hydroxysteroid
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0006753)
Cell membrane (HMDB: HMDB0006753)

Biofluid or Excreta

Urine (HMDB: HMDB0006753)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006753)

Cellular substructure

Extracellular (HMDB: HMDB0006753)
Membrane (HMDB: HMDB0006753)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006753)

Source

Endogenous

Endogenous (HMDB: HMDB0006753)

Animal

Animal (HMDB: HMDB0006753)

Exogenous

Food

Food (HMDB: HMDB0006753)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis (HMDB: HMDB0006753)

Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH (HMDB: HMDB0006753)

Disease pathway

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006753)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006753)

Cellular process

Cell signaling (HMDB: HMDB0006753)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006753)

Molecular messenger

Signaling molecule (HMDB: HMDB0006753)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006753)

Emulsifier (HMDB: HMDB0006753)

Physical Properties

State

Solid

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	0.17 g/L	ALOGPS
logP	1.69	ALOGPS
logP	0.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.99 m³·mol⁻¹	ChemAxon
Polarizability	40.45 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]+	184.551	31661259
DarkChem	[M-H]-	179.917	31661259
DeepCCS	[M-2H]-	221.409	30932474
DeepCCS	[M+Na]+	196.762	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	193.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al	CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O	2548.4	Standard polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al	CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O	3015.8	Standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al	CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O	3246.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12	3387.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #2	CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC12	3399.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #3	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO)CCC12	3393.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #4	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)C12	3315.1	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TMS,isomer #5	CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC12	3335.4	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO)CCC12	3327.1	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC12	3388.8	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #3	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)C12	3293.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #4	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC12	3325.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #5	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC12	3368.4	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #6	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)C12	3311.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #7	CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3378.8	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #8	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C12	3262.4	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TMS,isomer #9	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC12	3285.8	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C)CCC12	3286.0	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C12	3191.4	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #3	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C)CCC12	3195.0	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #4	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)C12	3244.6	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #5	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3312.7	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #6	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C12	3241.4	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TMS,isomer #7	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3270.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C12	3176.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C12	3222.1	Standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)C12	3621.5	Standard polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3212.1	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3183.3	Standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(O[Si](C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3655.6	Standard polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12	3627.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #2	CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3670.4	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #3	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO)CCC12	3637.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #4	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C12	3591.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,1TBDMS,isomer #5	CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3579.2	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO)CCC12	3788.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3878.5	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #3	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C12	3760.1	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #4	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3811.6	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #5	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3844.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #6	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C12	3801.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #7	CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3865.8	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #8	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C12	3728.3	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,2TBDMS,isomer #9	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3752.5	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3955.0	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C12	3855.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #3	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3895.1	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #4	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O)C12	3943.0	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #5	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4021.5	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #6	CC12CC[C@@H](O)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C12	3910.2	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,3TBDMS,isomer #7	CC12CC[C@@H](O)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3962.9	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C12	4039.5	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C12	4014.7	Standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C3CCC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C=O)CC(O[Si](C)(C)C(C)(C)C)C12	3861.4	Standard polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4122.8	Semi standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3962.6	Standard non polar	33892256
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2	CC12CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C=O)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3878.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-001s-0319000000-cbab8674e6351e8fa042	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1010390000-69f51640095eeadde81c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 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 - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Positive-QTOF	splash10-00mk-0009000000-c1bce2add0ff441b02af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Positive-QTOF	splash10-00os-0119000000-8f8e51f57f94947fb175	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Positive-QTOF	splash10-00kr-4297000000-c65747d417176b5c039a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Negative-QTOF	splash10-03di-0009000000-02d44db33264740a8017	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Negative-QTOF	splash10-07cb-1009000000-30c142d96cd09c673dba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Negative-QTOF	splash10-0a70-7098000000-8bcc5760748cc6a69e42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Positive-QTOF	splash10-014j-0009000000-8aa991da4308c913a58a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Positive-QTOF	splash10-014i-0019000000-0a114e28eed8d64ca170	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Positive-QTOF	splash10-0a4l-9632000000-180377320cc9ca9eff3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 10V, Negative-QTOF	splash10-03di-0009000000-a1a10f1bf996d8bb218b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 20V, Negative-QTOF	splash10-0a4i-8029000000-0ff6b9f8429157a98e86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 40V, Negative-QTOF	splash10-06u6-4059000000-8732aabd6ff373484e61	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

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

Normal Concentrations

Not Available

Abnormal Concentrations

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

FDB024057

KNApSAcK ID

Not Available

Chemspider ID

389571

KEGG Compound ID

C05474

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440695

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Aldo-keto reductase family 1 member C4

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the transformation of the potent androgen dihydrotestosterone (DHT) into the less active form, 5-alpha-androstan-3-alpha,17-beta-diol (3-alpha-diol). Also has some 20-alpha-hydroxysteroid dehydrogenase activity. The biotransformation of the pesticide chlordecone (kepone) to its corresponding alcohol leads to increased biliary excretion of the pesticide and concomitant reduction of its neurotoxicity since bile is the major excretory route.
Gene Name:: AKR1C4
Uniprot ID:: P17516
Molecular weight:: 37094.57

Reactions

3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al + NAD → 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADH + Hydrogen Ion	details
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al + NADP → 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADPH + Hydrogen Ion	details

Showing metabocard for 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al (HMDB0006753)

MOL for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

3D MOL for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

3D SDF for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

3D-SDF for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

PDB for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

3D PDB for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

SMILES for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

INCHI for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

Structure for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

3D Structure for HMDB0006753 (3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions