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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 11:12:18 UTC

Update Date

2021-09-14 15:40:02 UTC

HMDB ID

HMDB0006755

Secondary Accession Numbers

HMDB06755

Metabolite Identification

Common Name

3a,21-Dihydroxy-5b-pregnane-11,20-dione

Description

3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione is an intermediate in C21-Steroid hormone metabolism. 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione is converted from Tetrahydrocorticosterone via the enzyme 11beta-hydroxysteroid dehydrogenase (EC 1.1.1.146). It is then converted to 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one via the enzyme 3alpha(or 20beta)-hydroxysteroid dehydrogenase (EC 1.1.1.53).

Structure

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


  Mrv0541 02231220502D          

 29 32  0  0  1  0            999 V2000
   16.0925   -9.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717   -9.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -8.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859  -10.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6967   -8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   -6.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376  -10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2252   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6604   -8.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031   -8.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216   -9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0091   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114  -10.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717   -7.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5783   -6.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989   -9.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3728   -9.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1740   -8.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8615   -8.5046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5777   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3842   -7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7835   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353   -8.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7478   -9.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8104   -7.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1672   -6.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852  -10.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -7.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1945   -6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 28  2  0  0  0  0
 21 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  1  0  0  0  0
 16  4  1  1  0  0  0
 18  3  1  1  0  0  0
 23  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END

HMDB0006755
     RDKit          3D
3a,21-Dihydroxy-5b-pregnane-11,20-dione
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.3702   -1.0103    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.2292   -0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6636   -1.0750   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.3824   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.5488   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.2237   -0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0049    0.5362    0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667    1.6256    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.9215    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.3670    0.8879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9580   -0.5370    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.3097    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6062    1.2053    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.0797   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.3664   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.5103   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4745   -1.9530   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.9876   -0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1230    1.8544    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.8187    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.4778   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.2909   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    0.2531    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.6706   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -2.0685    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.9044    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -2.0889    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -0.6317    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.9731   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.5010   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.4656   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -0.1916    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.3180    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.2409   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5964    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.6742    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.2489    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.2049    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.6215    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.3564   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.1122    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.0873   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    1.3550   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.2115   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.1460   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -2.6588   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -1.9150   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.2241   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.4587   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.8769    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.4309    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    2.6396   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    1.9460    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.6286   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -2.4213   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -1.7279   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -1.6643    1.0581 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  6
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv0541 02231220502D          

 29 32  0  0  1  0            999 V2000
   16.0925   -9.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717   -9.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -8.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859  -10.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6967   -8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   -6.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376  -10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2252   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6604   -8.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031   -8.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216   -9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0091   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114  -10.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717   -7.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5783   -6.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989   -9.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3728   -9.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1740   -8.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8615   -8.5046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5777   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3842   -7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7835   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353   -8.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7478   -9.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8104   -7.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1672   -6.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852  -10.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -7.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1945   -6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 28  2  0  0  0  0
 21 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  1  0  0  0  0
 16  4  1  1  0  0  0
 18  3  1  1  0  0  0
 23  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006755

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16?,19-,20+,21+/m1/s1

> <INCHI_KEY>
XWYBFXIUISNTQG-XPYNSANSSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.15085783198822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2464393446666664

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29638219625436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864708713462385

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356961956512448

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.27619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006755
     RDKit          3D
3a,21-Dihydroxy-5b-pregnane-11,20-dione
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.3702   -1.0103    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.2292   -0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6636   -1.0750   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.3824   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.5488   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.2237   -0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0049    0.5362    0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667    1.6256    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.9215    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.3670    0.8879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9580   -0.5370    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.3097    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6062    1.2053    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.0797   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.3664   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.5103   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4745   -1.9530   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.9876   -0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1230    1.8544    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.8187    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.4778   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.2909   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    0.2531    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.6706   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -2.0685    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.9044    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -2.0889    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -0.6317    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.9731   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.5010   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.4656   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -0.1916    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.3180    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.2409   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5964    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.6742    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.2489    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.2049    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.6215    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.3564   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.1122    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.0873   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    1.3550   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.2115   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.1460   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -2.6588   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -1.9150   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.2241   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.4587   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.8769    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.4309    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    2.6396   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    1.9460    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.6286   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -2.4213   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -1.7279   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -1.6643    1.0581 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  6
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  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  H   UNK     0      30.039 -17.274   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      27.201 -17.627   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      28.128 -15.252   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      25.920 -19.779   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      25.567 -15.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.688 -12.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.137 -19.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.420 -18.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.099 -16.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.926 -14.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.000 -17.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.284 -16.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.475 -19.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.134 -13.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.813 -11.868   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.758 -18.429   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.096 -18.594   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.325 -16.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.608 -15.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.945 -13.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.851 -14.504   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.329 -12.281   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.946 -16.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.663 -16.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.513 -14.338   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      33.912 -12.946   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.812 -19.445   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.472 -13.818   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      30.230 -11.203   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   23                                                            
CONECT    3   18                                                            
CONECT    4   16                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   16    8                                                       
CONECT    8    7   18                                                       
CONECT    9   19   10                                                       
CONECT   10    9   20                                                       
CONECT   11   12   17                                                       
CONECT   12   11   24                                                       
CONECT   13   17   16                                                       
CONECT   14   25   21                                                       
CONECT   15   22   26                                                       
CONECT   16    7   13   24    4                                             
CONECT   17   11   13   27                                                  
CONECT   18    8   19   23    3                                             
CONECT   19    9   18   25    1                                             
CONECT   20   10   22   25                                                  
CONECT   21   14   28   23                                                  
CONECT   22   15   20   29                                                  
CONECT   23   18   21   24    2                                             
CONECT   24    5   12   16   23                                             
CONECT   25    6   14   19   20                                             
CONECT   26   15                                                            
CONECT   27   17                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0006755
HETATM    1  C1  UNL     1      -2.370  -1.010   1.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.232  -0.229  -0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.664  -1.075  -1.288  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.231  -1.382  -1.012  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.064  -2.549  -0.996  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.650  -0.224  -0.791  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.005   0.536   0.381  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.967   1.626   0.758  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.076   0.922   1.511  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.477  -0.367   0.888  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.958  -0.537   1.079  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.782   0.310   0.178  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.606   1.205   0.884  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.021   1.080  -0.841  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.897   0.366  -1.488  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.078  -0.510  -0.565  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.475  -1.953  -0.926  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.312   0.988  -0.077  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.123   1.854   0.819  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.474   1.819   0.099  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.507   0.478  -0.602  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.664  -0.291  -0.094  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.426   0.253   0.728  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.005  -1.671  -0.483  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.184  -2.069   0.155  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.451  -0.904   1.387  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.194  -2.089   0.955  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.804  -0.632   1.931  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.270  -1.973  -1.414  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.666  -0.501  -2.249  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.488   0.466  -1.673  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.032  -0.192   1.199  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.437   2.318   1.469  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.308   2.241  -0.071  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.924   1.596   1.751  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.630   0.674   2.522  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.998  -1.249   1.410  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.176  -0.205   2.137  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.260  -1.622   1.074  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.505  -0.356  -0.379  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.187   2.112   0.922  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.669   2.087  -0.473  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.758   1.355  -1.656  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.308  -0.211  -2.368  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.246   1.146  -1.986  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.228  -2.659  -0.133  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.606  -1.915  -0.950  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.174  -2.224  -1.936  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.315   1.459  -1.083  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.748   2.877   0.938  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.311   1.431   1.823  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.475   2.640  -0.670  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.308   1.946   0.814  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.549   0.629  -1.704  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.254  -2.421  -0.231  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.221  -1.728  -1.588  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.160  -1.664   1.058  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5    5    6
CONECT    6    7   16   31
CONECT    7    8   18   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   16   37
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17
CONECT   17   46   47   48
CONECT   18   19   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54
CONECT   22   23   23   24
CONECT   24   25   55   56
CONECT   25   57
END

HMDB0006755
     RDKit          3D
3a,21-Dihydroxy-5b-pregnane-11,20-dione
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.3702   -1.0103    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.2292   -0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6636   -1.0750   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.3824   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.5488   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.2237   -0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0049    0.5362    0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667    1.6256    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.9215    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.3670    0.8879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9580   -0.5370    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.3097    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6062    1.2053    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.0797   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.3664   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.5103   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4745   -1.9530   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.9876   -0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1230    1.8544    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.8187    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.4778   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.2909   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    0.2531    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.6706   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -2.0685    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.9044    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -2.0889    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -0.6317    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.9731   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.5010   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.4656   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -0.1916    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.3180    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.2409   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5964    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.6742    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.2489    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.2049    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.6215    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.3564   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.1122    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.0873   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    1.3550   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.2115   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.1460   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -2.6588   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -1.9150   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.2241   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.4587   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.8769    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.4309    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    2.6396   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    1.9460    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.6286   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -2.4213   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -1.7279   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -1.6643    1.0581 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  6
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione	HMDB
5beta-Pregnane-3alpha,21-diol-11,20-dione	HMDB

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.4764

Monoisotopic Molecular Weight

348.230059512

IUPAC Name

(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

Traditional Name

(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

CAS Registry Number

566-03-0

SMILES

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

InChI Identifier

InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16?,19-,20+,21+/m1/s1

InChI Key

XWYBFXIUISNTQG-XPYNSANSSA-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
3-hydroxysteroid
11-oxosteroid
Oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030199 )

Ontology

Disposition

Biological location

Cellular substructure

Extracellular

Ingestion

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis

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 Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	10^(2.56) g/L	ALOGPS
logP	10^(2.25) g/L	ChemAxon
logS	10^(-3.7) g/L	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	39.15 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 Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.455	31661259
DarkChem	[M-H]-	182.156	31661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,#1	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3219.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,#2	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO	3191.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,#3	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3162.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,#4	C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=O)CO	3060.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,#5	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3169.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TMS,#6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	3048.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#1	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3174.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#2	C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=O)CO[Si](C)(C)C	3022.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#3	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3195.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO[Si](C)(C)C)CC[C@@H]12	3012.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#5	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3193.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#6	C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=O)CO	3031.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#7	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3151.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#8	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(C(=O)CO)CC[C@@H]12	2983.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#9	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	3130.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#10	C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2999.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#11	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@]2(C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	2995.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#12	C[C@]12CC(O[Si](C)(C)C)=C3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	2943.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TMS,#13	C[C@]12C=C(O[Si](C)(C)C)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2C(=CO)O[Si](C)(C)C	2967.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,#1	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3499.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,#2	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)C(C(=O)CO)CC[C@H]4[C@@H]3CC[C@@H]2C1	3434.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,#3	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3440.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,#4	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CCC(C(=O)CO)[C@@]2(C)C1	3305.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,#5	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3413.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,1TBDMS,#6	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3280.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#1	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3679.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#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@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3687.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#3	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3499.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3662.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#5	CC(C)(C)[Si](C)(C)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3475.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#6	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CCC(C(=O)CO)[C@@]2(C)C1	3497.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#7	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3643.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#8	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3424.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#9	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	3611.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#10	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3472.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#11	CC(C)(C)[Si](C)(C)OC1=C[C@]2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3468.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#12	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@]12C	3407.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
3a,21-Dihydroxy-5b-pregnane-11,20-dione,2TBDMS,#13	CC(C)(C)[Si](C)(C)OC(=CO)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@]12C	3425.1	Semi standard non polar	https://arxiv.org/abs/1905.12712

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbi-1659000000-d6ee4b8ffd9d3279a797	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione GC-MS (2 TMS) - 70eV, Positive	splash10-004i-1546900000-70b347d6200e4b28a36f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 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,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Positive-QTOF	splash10-001j-0019000000-523219bfbad06cd0c269	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Positive-QTOF	splash10-01qa-0149000000-6757bdd43ed99db2275b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Positive-QTOF	splash10-05fs-4193000000-f57704e37c1e7b7af64c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Negative-QTOF	splash10-0002-0009000000-4fc0c91330f741f36c93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Negative-QTOF	splash10-00mk-1039000000-1fc49c3cd7bc3ee2d17a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Negative-QTOF	splash10-0abi-4093000000-e75b649ebaa0fab9b66b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Negative-QTOF	splash10-002b-0009000000-1e70a00f7d48eb363ae5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Negative-QTOF	splash10-00kb-0029000000-bf7a15c369bb9b829c41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Negative-QTOF	splash10-00kb-1196000000-48db5959e2974fae3f75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 10V, Positive-QTOF	splash10-000t-0009000000-6c24133e55d3a62dc790	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 20V, Positive-QTOF	splash10-03ea-1669000000-2f3cbbb2b029b2e028f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,21-Dihydroxy-5b-pregnane-11,20-dione 40V, Positive-QTOF	splash10-00r7-9870000000-936570017e921a3b2547	2021-09-23	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

FDB024059

KNApSAcK ID

Not Available

Chemspider ID

24850110

KEGG Compound ID

C05478

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263347

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,21-Dihydroxy-5b-pregnane-11,20-dione + NAD → 21-Hydroxy-5b-pregnane-3,11,20-trione + NADH + Hydrogen Ion	details
3a,21-Dihydroxy-5b-pregnane-11,20-dione + NADP → 21-Hydroxy-5b-pregnane-3,11,20-trione + NADPH + Hydrogen Ion	details

Enzyme Details

2. Corticosteroid 11-beta-dehydrogenase isozyme 2

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the conversion of cortisol to the inactive metabolite cortisone. Modulates intracellular glucocorticoid levels, thus protecting the nonselective mineralocorticoid receptor from occupation by glucocorticoids.
Gene Name:: HSD11B2
Uniprot ID:: P80365
Molecular weight:: 44126.06

Enzyme Details

3. Corticosteroid 11-beta-dehydrogenase isozyme 1

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

Reactions

Tetrahydrocorticosterone + NADP → 3a,21-Dihydroxy-5b-pregnane-11,20-dione + NADPH + Hydrogen Ion	details

Showing metabocard for 3a,21-Dihydroxy-5b-pregnane-11,20-dione (HMDB0006755)

MOL for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

3D MOL for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

3D SDF for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

3D-SDF for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

PDB for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

3D PDB for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

SMILES for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

INCHI for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

Structure for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

3D Structure for HMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions