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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-27 00:54:24 UTC

Update Date

2022-09-22 18:34:34 UTC

HMDB ID

HMDB0242133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pregnenolone-3,21-disulfate

Description

Pregnenolone-3,21-disulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on Pregnenolone-3,21-disulfate.

Structure

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

  Mrv1652308272103042D          

 37 40  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 37  1  1  0  0  0
M  END

HMDB0242133
     RDKit          3D
Pregnenolone-3,21-disulfate
 64 67  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652308272103042D          

 37 40  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0242133

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(=O)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
CBOVWLYQUCVTFA-WPWXJNKXSA-N

> <FORMULA>
C21H32O9S2

> <MOLECULAR_WEIGHT>
492.6

> <EXACT_MASS>
492.148774958

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.213881239792286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-[2-(sulfooxy)acetyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
2.8740819426666677

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.113053793220284

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.721855067599468

> <JCHEM_PKA_STRONGEST_BASIC>
-7.995825868200358

> <JCHEM_POLAR_SURFACE_AREA>
144.26999999999998

> <JCHEM_REFRACTIVITY>
115.44249999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-[2-(sulfooxy)acetyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242133
     RDKit          3D
Pregnenolone-3,21-disulfate
 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.2621    1.4193   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -0.0506   -0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7393   -0.9079    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.2792    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.3981   -0.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257    0.1704   -1.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789   -0.4481   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.4159   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.1374   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.1697   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.3487    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9622    0.3918    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -0.5252    1.6777 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8843   -1.9217    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -0.5920    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    0.2922    2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.1237    1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.3828    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.1814    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7473    1.6780    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.2659   -1.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7807    0.4965   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.0016   -2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.5136   -1.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6956   -0.0321   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    0.6130   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -0.3106    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    0.2340    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093   -0.0942    2.3214 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.7417   -1.2508    2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.4031    3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375    1.2317    3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    1.8936   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.9831   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    1.5409    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.0194    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.9012   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    0.7279    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.9025    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.5038   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    1.2570   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.0501   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -1.5386   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.6546   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.9755   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    0.7879   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.4193    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.8313    3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.1998    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.3295    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.0289    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.4787    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    2.2513   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.0122    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.0038    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.3538   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.3077   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5777   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -0.7971   -3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.8121   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -1.6291   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -1.3827    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.2355    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    1.7970    3.5215 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  1
  7 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  6
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  6
 27 62  1  0
 27 63  1  0
 32 64  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.544   3.604   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.808   2.289   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.229   5.340   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.544   2.583   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.728   0.412   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.373   2.398   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.493   4.025   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      -2.018   3.815   0.000  0.00  0.00           S+0
HETATM   32  S   UNK     0      14.551   1.405   0.000  0.00  0.00           S+0
HETATM   33  H   UNK     0      12.565  -0.949   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    4   13                                                       
CONECT    4    3   15                                                       
CONECT    5    6   16                                                       
CONECT    6    5   18                                                       
CONECT    7    9   14                                                       
CONECT    8   10   17                                                       
CONECT    9    7   20                                                       
CONECT   10    8   21                                                       
CONECT   11   13   14                                                       
CONECT   12   19   29                                                       
CONECT   13    3   11   20                                                  
CONECT   14    7   11   30   33                                             
CONECT   15    4   16   17   34                                             
CONECT   16    5   15   21   35                                             
CONECT   17    8   15   20   36                                             
CONECT   18    6   19   21   37                                             
CONECT   19   12   18   22                                                  
CONECT   20    1    9   13   17                                             
CONECT   21    2   10   16   18                                             
CONECT   22   19                                                            
CONECT   23   31                                                            
CONECT   24   31                                                            
CONECT   25   31                                                            
CONECT   26   32                                                            
CONECT   27   32                                                            
CONECT   28   32                                                            
CONECT   29   12   31                                                       
CONECT   30   14   32                                                       
CONECT   31   23   24   25   29                                             
CONECT   32   26   27   28   30                                             
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0242133
HETATM    1  C1  UNL     1      -2.262   1.419  -0.467  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.193  -0.051  -0.793  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.739  -0.908   0.346  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.471  -0.279   0.886  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.613  -0.398  -0.148  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.226   0.170  -1.484  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.179  -0.448  -2.486  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.570  -0.416  -1.980  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.942  -0.137  -0.738  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.404  -0.170  -0.478  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.796  -0.349   0.942  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.962   0.392   1.164  1.00  0.00           O  
HETATM   13  S1  UNL     1       7.236  -0.525   1.678  1.00  0.00           S  
HETATM   14  O2  UNL     1       6.884  -1.922   2.037  1.00  0.00           O  
HETATM   15  O3  UNL     1       8.243  -0.592   0.538  1.00  0.00           O  
HETATM   16  O4  UNL     1       8.008   0.292   2.930  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.751   0.124   1.923  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.386  -0.383   1.606  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.920   0.181   0.278  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.747   1.678   0.461  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.152  -0.266  -1.886  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.781   0.496  -2.995  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.218  -0.002  -2.920  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.424  -0.514  -1.485  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.696  -0.032  -0.936  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.448   0.613  -1.639  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.096  -0.311   0.461  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.377   0.234   0.733  1.00  0.00           O  
HETATM   29  S2  UNL     1      -6.809  -0.094   2.321  1.00  0.00           S  
HETATM   30  O7  UNL     1      -7.742  -1.251   2.430  1.00  0.00           O  
HETATM   31  O8  UNL     1      -5.567  -0.403   3.129  1.00  0.00           O  
HETATM   32  O9  UNL     1      -7.538   1.232   3.049  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.164   1.894  -0.919  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.387   1.983  -0.789  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.372   1.541   0.630  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.422  -1.019   1.179  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.466  -1.901  -0.083  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.629   0.728   1.270  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.152  -0.903   1.750  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.779  -1.504  -0.306  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.348   1.257  -1.565  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.090   0.050  -3.480  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.901  -1.539  -2.572  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.337  -0.655  -2.754  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.895  -0.976  -1.077  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.812   0.788  -0.911  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.998  -1.419   1.168  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.331   0.831   3.394  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.855   1.200   2.045  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.043  -0.330   2.916  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.696  -0.029   2.396  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.417  -1.479   1.574  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.309   2.251  -0.316  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.083   2.012   1.468  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.691   2.004   0.385  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.161  -1.354  -2.191  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.333   0.308  -3.990  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.702   1.578  -2.779  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.367  -0.797  -3.661  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.943   0.812  -3.097  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.378  -1.629  -1.565  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.140  -1.383   0.708  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.433   0.235   1.169  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.889   1.797   3.521  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   21   24
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   19   40
CONECT    6    7   21   41
CONECT    7    8   42   43
CONECT    8    9    9   44
CONECT    9   10   19
CONECT   10   11   45   46
CONECT   11   12   17   47
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20
CONECT   20   53   54   55
CONECT   21   22   56
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   61
CONECT   25   26   26   27
CONECT   27   28   62   63
CONECT   28   29
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   64
END

HMDB0242133
     RDKit          3D
Pregnenolone-3,21-disulfate
 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.2621    1.4193   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -0.0506   -0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7393   -0.9079    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.2792    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.3981   -0.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257    0.1704   -1.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789   -0.4481   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.4159   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.1374   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.1697   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.3487    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9622    0.3918    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -0.5252    1.6777 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8843   -1.9217    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -0.5920    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    0.2922    2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.1237    1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.3828    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.1814    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7473    1.6780    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.2659   -1.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7807    0.4965   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.0016   -2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.5136   -1.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6956   -0.0321   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    0.6130   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -0.3106    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    0.2340    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093   -0.0942    2.3214 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.7417   -1.2508    2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.4031    3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375    1.2317    3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    1.8936   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.9831   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    1.5409    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.0194    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.9012   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    0.7279    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.9025    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.5038   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    1.2570   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.0501   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -1.5386   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.6546   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.9755   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    0.7879   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.4193    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.8313    3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.1998    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.3295    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.0289    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.4787    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    2.2513   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.0122    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.0038    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.3538   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.3077   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5777   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -0.7971   -3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.8121   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -1.6291   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -1.3827    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.2355    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    1.7970    3.5215 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  1
  7 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  6
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  6
 27 62  1  0
 27 63  1  0
 32 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3beta)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)	ChEBI
(3b)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)	Generator
(3b)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulfuric acid)	Generator
(3b)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulphate)	Generator
(3b)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulphuric acid)	Generator
(3beta)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulfuric acid)	Generator
(3beta)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulphate)	Generator
(3beta)-20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulphuric acid)	Generator
(3Β)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)	Generator
(3Β)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulfuric acid)	Generator
(3Β)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulphate)	Generator
(3Β)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulphuric acid)	Generator
Pregnenolone-3,21-disulfuric acid	Generator
Pregnenolone-3,21-disulphate	Generator
Pregnenolone-3,21-disulphuric acid	Generator

Chemical Formula

C₂₁H₃₂O₉S₂

Average Molecular Weight

492.6

Monoisotopic Molecular Weight

492.148774958

IUPAC Name

[(1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-[2-(sulfooxy)acetyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-[2-(sulfooxy)acetyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1

InChI Key

CBOVWLYQUCVTFA-WPWXJNKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
20-oxosteroid
Pregnane-skeleton
Oxosteroid
Delta-5-steroid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.58	ALOGPS
logP	2.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.44 m³·mol⁻¹	ChemAxon
Polarizability	50.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.975	30932474
DeepCCS	[M+Na]+	232.991	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pregnenolone-3,21-disulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(=O)COS(O)(=O)=O	4774.3	Standard polar	33892256
Pregnenolone-3,21-disulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(=O)COS(O)(=O)=O	3488.0	Standard non polar	33892256
Pregnenolone-3,21-disulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(=O)COS(O)(=O)=O	4042.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pregnenolone-3,21-disulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O	3933.0	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O	3976.0	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O	5277.0	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O[Si](C)(C)C	3966.5	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O[Si](C)(C)C	3905.0	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O[Si](C)(C)C	5260.6	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O)O[Si](C)(C)C	3871.4	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O)O[Si](C)(C)C	3902.9	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O)O[Si](C)(C)C	5470.0	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O)O[Si](C)(C)C	3991.0	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O)O[Si](C)(C)C	3900.0	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O)O[Si](C)(C)C	5498.9	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O[Si](C)(C)C	3996.5	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O[Si](C)(C)C	4099.9	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O[Si](C)(C)C	5105.2	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O)O[Si](C)(C)C	3878.0	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O)O[Si](C)(C)C	4104.3	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O)O[Si](C)(C)C	5261.1	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O)O[Si](C)(C)C	4032.8	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O)O[Si](C)(C)C	4096.1	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O)O[Si](C)(C)C	5297.2	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3957.6	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4041.1	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	5248.6	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4018.3	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4041.4	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	5273.1	Standard polar	33892256
Pregnenolone-3,21-disulfate,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3947.1	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4225.4	Standard non polar	33892256
Pregnenolone-3,21-disulfate,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	5054.4	Standard polar	33892256
Pregnenolone-3,21-disulfate,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4009.0	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	4221.7	Standard non polar	33892256
Pregnenolone-3,21-disulfate,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	5068.5	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)COS(=O)(=O)O)[C@@]4(C)CC[C@@H]32)C1	4152.9	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)COS(=O)(=O)O)[C@@]4(C)CC[C@@H]32)C1	4261.6	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)COS(=O)(=O)O)[C@@]4(C)CC[C@@H]32)C1	5367.8	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4174.5	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4211.5	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	5355.3	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4159.3	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4184.6	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	5558.1	Standard polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4255.9	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4180.9	Standard non polar	33892256
Pregnenolone-3,21-disulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	5587.5	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4386.3	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4700.2	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5194.0	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4370.7	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4657.6	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5354.9	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4474.6	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4651.6	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5396.0	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4434.1	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4628.6	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	5342.1	Standard polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4447.2	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4622.8	Standard non polar	33892256
Pregnenolone-3,21-disulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	5369.7	Standard polar	33892256
Pregnenolone-3,21-disulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4616.9	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5082.2	Standard non polar	33892256
Pregnenolone-3,21-disulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5125.0	Standard polar	33892256
Pregnenolone-3,21-disulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4623.0	Semi standard non polar	33892256
Pregnenolone-3,21-disulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5062.5	Standard non polar	33892256
Pregnenolone-3,21-disulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	5146.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnenolone-3,21-disulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0in9-0119400000-091b5b492c973e5173d2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregnenolone-3,21-disulfate 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 - Pregnenolone-3,21-disulfate 10V, Positive-QTOF	splash10-0006-0026900000-453801ad1c372b55daf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnenolone-3,21-disulfate 20V, Positive-QTOF	splash10-0a4i-0094000000-fc4b463ecf7d344a239f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnenolone-3,21-disulfate 40V, Positive-QTOF	splash10-0pb9-1292000000-2aeffb116d6ceba74178	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnenolone-3,21-disulfate 10V, Negative-QTOF	splash10-0006-0000900000-efcbc3ff8f887ebac354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnenolone-3,21-disulfate 20V, Negative-QTOF	splash10-0002-9000000000-57a66435187e673dcf6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pregnenolone-3,21-disulfate 40V, Negative-QTOF	splash10-000j-9000800000-887d2cd79c6a270053d6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134595

PDB ID

Not Available

ChEBI ID

133695

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Pregnenolone-3,21-disulfate (HMDB0242133)

MOL for HMDB0242133 (Pregnenolone-3,21-disulfate)

3D MOL for HMDB0242133 (Pregnenolone-3,21-disulfate)

3D SDF for HMDB0242133 (Pregnenolone-3,21-disulfate)

3D-SDF for HMDB0242133 (Pregnenolone-3,21-disulfate)

PDB for HMDB0242133 (Pregnenolone-3,21-disulfate)

3D PDB for HMDB0242133 (Pregnenolone-3,21-disulfate)

SMILES for HMDB0242133 (Pregnenolone-3,21-disulfate)

INCHI for HMDB0242133 (Pregnenolone-3,21-disulfate)

Structure for HMDB0242133 (Pregnenolone-3,21-disulfate)

3D Structure for HMDB0242133 (Pregnenolone-3,21-disulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra