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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 10:57:16 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006754

Secondary Accession Numbers

HMDB06754

Metabolite Identification

Common Name

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

Description

11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al is converted from Aldosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC:1.3.99.6). It is then converted to 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC:1.1.1.50).

Structure

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

  Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.7427   -9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150   -7.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   -8.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -9.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716   -8.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612   -7.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -9.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4419   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653   -5.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -8.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2184   -8.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246   -7.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7144   -7.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4362   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408   -6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -5.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878   -7.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5980   -7.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6674   -6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280   -5.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -5.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600   -4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 24  1  0  0  0  0
 17 28  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 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23  4  1  6  0  0  0
 19  3  1  6  0  0  0
 18  2  1  1  0  0  0
 16  1  1  1  0  0  0
M  END

HMDB0006754
     RDKit          3D
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.8695    0.1528    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.3050    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9261   -1.5193    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.2029    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.2099    0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1003    0.2935    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    0.6319   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.8014   -0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9305    0.9842   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.4222   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.6956   -0.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5191    0.6716   -0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0922    1.8415    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.1967    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.0330    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.2554   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    0.0234   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    0.8378    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    1.0295    1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.5484   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.3876   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -2.3634   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.3573    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.6654    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.8860   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.5974   -0.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0382    1.2684    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.3456    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.0238    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.8323   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.3708    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -1.8845    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.3372    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    0.9126    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.5826    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.6258   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.1308   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    1.7723   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.1309   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.8436   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.1358   -2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.5219   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.3375    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.8369   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.4617    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    2.4823   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.8723    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.9636    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.8291    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    1.7653   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.1247    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664    0.2492    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0857   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9097    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.3414    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.8974    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -2.7386   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.9843   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  8  2  1  0
 26 11  1  0
 26  2  1  0
 20 12  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  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  6
M  END

  Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.7427   -9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150   -7.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   -8.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -9.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716   -8.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612   -7.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -9.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4419   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653   -5.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -8.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2184   -8.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246   -7.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7144   -7.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4362   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408   -6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -5.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878   -7.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5980   -7.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6674   -6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280   -5.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -5.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600   -4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 24  1  0  0  0  0
 17 28  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 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23  4  1  6  0  0  0
 19  3  1  6  0  0  0
 18  2  1  1  0  0  0
 16  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006754

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)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-SXWUTGHTSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01219890863388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S)-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>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.99319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006754
     RDKit          3D
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.8695    0.1528    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.3050    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9261   -1.5193    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.2029    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.2099    0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1003    0.2935    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    0.6319   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.8014   -0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9305    0.9842   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.4222   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.6956   -0.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5191    0.6716   -0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0922    1.8415    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.1967    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.0330    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.2554   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    0.0234   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    0.8378    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    1.0295    1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.5484   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.3876   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -2.3634   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.3573    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.6654    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.8860   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.5974   -0.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0382    1.2684    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.3456    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.0238    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.8323   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.3708    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -1.8845    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.3372    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    0.9126    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.5826    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.6258   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.1308   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    1.7723   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.1309   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.8436   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.1358   -2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.5219   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.3375    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.8369   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.4617    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    2.4823   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.8723    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.9636    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.8291    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    1.7653   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.1247    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664    0.2492    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0857   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9097    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.3414    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.8974    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -2.7386   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.9843   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  8  2  1  0
 26 11  1  0
 26  2  1  0
 20 12  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  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  6
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      23.786 -17.626   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      26.161 -13.229   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      27.831 -15.307   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      24.881 -15.493   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      23.429 -13.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.979 -17.027   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.267 -16.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.956 -14.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.789 -12.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.853 -14.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.141 -14.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.316 -17.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.004 -11.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.692  -9.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.562 -10.734   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.604 -16.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.941 -16.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.179 -14.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.467 -13.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.814 -11.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.716 -12.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.206 -10.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.804 -13.952   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.516 -14.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.379 -12.263   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.786 -10.893   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.329  -9.811   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.653 -17.331   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      23.341 -11.722   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.112  -9.131   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   16    7                                                       
CONECT    7    6   18                                                       
CONECT    8   19    9                                                       
CONECT    9    8   20                                                       
CONECT   10   11   17                                                       
CONECT   11   10   24                                                       
CONECT   12   17   16                                                       
CONECT   13   25   21                                                       
CONECT   14   22   26                                                       
CONECT   15   25   27                                                       
CONECT   16    6   12   24    1                                             
CONECT   17   10   12   28                                                  
CONECT   18    7   19   23    2                                             
CONECT   19    8   18   25    3                                             
CONECT   20    9   22   25                                                  
CONECT   21   13   29   23                                                  
CONECT   22   14   20   30                                                  
CONECT   23   18   21   24    4                                             
CONECT   24    5   11   16   23                                             
CONECT   25   13   15   19   20                                             
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0006754
HETATM    1  C1  UNL     1       1.869   0.153   1.586  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.051  -0.305   0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.926  -1.519   0.101  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.238  -1.203   0.737  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.704   0.210   0.468  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.100   0.294   0.390  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.129   0.632  -0.866  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.624   0.801  -0.658  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.930   0.984  -1.982  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.517   1.422  -1.718  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.048   0.696  -0.496  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.519   0.672  -0.621  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.092   1.842   0.151  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.902   1.197   1.259  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.432  -0.033   0.593  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.549   0.255  -0.302  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.466   0.023  -1.489  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.802   0.838   0.226  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.803   1.030   1.591  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.204  -0.548  -0.141  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.707  -1.388  -1.272  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.386  -2.363  -1.127  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.407  -1.357   0.845  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.023  -1.665   0.384  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.042  -2.886  -0.331  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.646  -0.597  -0.384  1.00  0.00           C  
HETATM   27  H1  UNL     1       2.038   1.268   1.643  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.520  -0.346   2.308  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.815   0.024   1.949  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.078  -1.832  -0.949  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.471  -2.371   0.630  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.028  -1.884   0.356  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.242  -1.337   1.847  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.378   0.913   1.242  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.449   0.583   1.269  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.509   1.626  -1.185  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.358  -0.131  -1.616  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.513   1.772  -0.103  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.025   0.131  -2.655  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.448   1.844  -2.491  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.096   1.136  -2.606  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.455   2.522  -1.585  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.263   1.337   0.380  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.830   0.837  -1.694  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.305   2.462   0.627  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.749   2.482  -0.456  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.652   1.872   1.672  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.189   0.964   2.072  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.714  -0.829   1.318  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.087   1.765  -0.315  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.653   0.125   0.016  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.066   0.249   2.114  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.434  -1.086  -2.283  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.426  -0.910   1.851  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.952  -2.341   0.951  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.594  -1.897   1.300  1.00  0.00           H  
HETATM   57  H31 UNL     1      -0.220  -2.739  -1.292  1.00  0.00           H  
HETATM   58  H32 UNL     1       0.836  -0.984  -1.428  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   26
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   20   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   20   49
CONECT   16   17   17   18
CONECT   18   19   50   51
CONECT   19   52
CONECT   20   21   23
CONECT   21   22   22   53
CONECT   23   24   54   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   58
END

HMDB0006754
     RDKit          3D
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.8695    0.1528    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.3050    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9261   -1.5193    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.2029    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.2099    0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1003    0.2935    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    0.6319   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.8014   -0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9305    0.9842   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.4222   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.6956   -0.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5191    0.6716   -0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0922    1.8415    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.1967    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.0330    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.2554   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    0.0234   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    0.8378    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    1.0295    1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.5484   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.3876   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -2.3634   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.3573    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.6654    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.8860   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.5974   -0.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0382    1.2684    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.3456    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.0238    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.8323   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.3708    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -1.8845    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.3372    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    0.9126    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.5826    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.6258   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.1308   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    1.7723   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.1309   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.8436   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.1358   -2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.5219   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.3375    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.8369   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.4617    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    2.4823   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.8723    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.9636    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.8291    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    1.7653   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.1247    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664    0.2492    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0857   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9097    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.3414    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.8974    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -2.7386   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.9843   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  8  2  1  0
 26 11  1  0
 26  2  1  0
 20 12  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  1
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₃₂O₅

Average Molecular Weight

364.4758

Monoisotopic Molecular Weight

364.224974134

IUPAC Name

(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

Traditional Name

(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)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-SXWUTGHTSA-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

Not Available

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	40.01 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]+	187.044	31661259
DarkChem	[M-H]-	185.022	31661259
DeepCCS	[M-2H]-	219.515	30932474
DeepCCS	[M+Na]+	193.894	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.6	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
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al	[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O	2526.3	Standard polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al	[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O	3115.8	Standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al	[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O	3341.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,isomer #1	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3305.6	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3225.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C=O)CC(O)[C@@H]12	3277.4	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3260.5	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3254.4	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3264.6	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3233.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3279.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3280.9	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #5	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3150.5	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #6	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3192.7	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #7	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3175.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #8	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3249.3	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TMS,isomer #9	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3224.5	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3190.3	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3219.2	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O)[C@@H]12	3241.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3194.6	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3220.3	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #6	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3144.2	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TMS,isomer #7	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3138.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3152.2	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3248.5	Standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3595.9	Standard polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3191.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3178.5	Standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C=O)CC(O[Si](C)(C)C)[C@@H]12	3632.8	Standard polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,isomer #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)CC12C=O	3589.2	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC2(C=O)C(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3462.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3C(O)CC4(C=O)C(C(=O)CO)CC[C@H]4[C@@H]3CC[C@@H]2C1	3528.9	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,isomer #4	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)CC12C=O	3539.3	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,1TBDMS,isomer #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)CC12C=O	3509.2	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #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)CC12C=O	3777.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #2	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)CC12C=O	3709.3	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #3	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)CC12C=O	3782.4	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #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)CC12C=O	3766.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC2(C=O)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	3600.0	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #6	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)CC12C=O	3657.4	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #7	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)CC12C=O	3624.6	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #8	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)CC12C=O	3727.1	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,2TBDMS,isomer #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)CC12C=O	3694.6	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #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[Si](C)(C)C(C)(C)C)CC12C=O	3858.3	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O)CC12C=O	3942.1	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O)CC12C=O	3941.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)CC12C=O	3856.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #5	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[Si](C)(C)C(C)(C)C)CC12C=O	3883.6	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #6	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[Si](C)(C)C(C)(C)C)CC12C=O	3797.1	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,3TBDMS,isomer #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[Si](C)(C)C(C)(C)C)CC12C=O	3795.8	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)CC12C=O	3997.2	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)CC12C=O	4028.9	Standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)CC12C=O	3852.0	Standard polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)CC12C=O	4047.9	Semi standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)CC12C=O	3965.2	Standard non polar	33892256
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al,4TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)CC12C=O	3857.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0319000000-f5050356c58aebe49435	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1311790000-63fe8c14e0e40b6ac8ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Positive-QTOF	splash10-00kr-4297000000-9a84b0fc94223a58c7f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-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 - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Negative-QTOF	splash10-0a70-8098000000-9cc61ed106a6efa75b0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 10V, Negative-QTOF	splash10-03di-0009000000-52519b47c0b9c61e5e21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 20V, Negative-QTOF	splash10-0a4i-7019000000-8ef94ca4cdd8f506690f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Negative-QTOF	splash10-0gyo-3095000000-1b120ad986d2cac3f7e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 10V, Positive-QTOF	splash10-014i-0009000000-f7fc8ebe93615159c359	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 20V, Positive-QTOF	splash10-016r-0139000000-8be6637d19ee335f64e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al 40V, Positive-QTOF	splash10-0a7i-7591000000-2e4039d8aa8ab06e6a82	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

FDB024058

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477896

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

Enzyme Details

2. 3-oxo-5-beta-steroid 4-dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:: AKR1D1
Uniprot ID:: P51857
Molecular weight:: 32889.38

Reactions

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

Showing metabocard for 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al (HMDB0006754)

MOL for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

3D MOL for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

3D SDF for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

3D-SDF for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

PDB for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

3D PDB for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

SMILES for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

INCHI for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

Structure for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

3D Structure for HMDB0006754 (11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions