NP-MRD: Showing NP-Card for 21-Hydroxypregnenolone (NP0002893)

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Record Information

Version

2.0

Created at

2020-11-23 19:42:59 UTC

Updated at

2021-08-12 19:52:26 UTC

NP-MRD ID

NP0002893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-Hydroxypregnenolone

Provided By

BMRB

Description

21-Hydroxypregnenolone is found in Mus musculus. Based on a literature review very few articles have been published on 2-hydroxy-1-[(1R,2S,5R,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethan-1-one.

Structure

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


     RDKit          2D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END

NP0002893
     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END


     RDKit          2D

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   -5.7307    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    0.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    2.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    2.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  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
 20 15  1  1
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  2  8  1  1
 24 11  1  0
 24  2  1  0
 20 12  1  0
  1 25  1  1
  1 26  1  0
  1 27  1  0
  3 28  1  6
  3 29  1  0
  4 30  1  6
  4 31  1  0
  5 32  1  6
  6 33  1  0
  7 34  1  6
  7 35  1  0
  9 36  1  0
 10 37  1  1
 10 38  1  0
 11 39  1  1
 12 40  1  1
 13 41  1  6
 13 42  1  0
 14 43  1  1
 14 44  1  0
 15 45  1  6
 18 46  1  6
 18 47  1  0
 19 48  1  0
 21 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  1
 22 53  1  0
 23 54  1  1
 23 55  1  0
 24 56  1  6
M  END
> <DATABASE_ID>
NP0002893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]34C)[C@@H]1CC[C@H]2C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+/m1/s1

> <INCHI_KEY>
MOIQRAOBRXUWGN-BPOVIGQYSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85061945375119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(1R,2S,5R,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

> <JCHEM_LOGP>
2.764110406666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864726507378414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243649624536

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.45889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-[(1R,2S,5R,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002893
     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.9906    1.2719    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.5283    0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8596    1.3888   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    0.7034   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    0.1657   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3644    1.2834    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -0.7688    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.7695    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.9424    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.0148   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.8906    0.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4233   -1.0338    0.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9438   -2.1832   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.7978   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -0.3061   -0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3112   -0.1774    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -1.1605    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.1168    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    0.9318    2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.1319   -0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7328    0.2194   -2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    1.3352    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    1.5866   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.3851   -0.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0604    2.3722    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.0575    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    0.9762    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.6220   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    2.3652   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.4635   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -0.0851   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.3967   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    2.0569    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -1.8181    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.5167    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -2.8675    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.8855   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.9922   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.9091    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.0671    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.4768   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -3.1184   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -1.9529   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -2.3456   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.1630   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    1.6017    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    1.8145    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.1792    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.2050   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -0.6422   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    0.2696   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    2.1964   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.1253    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    2.0505    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    2.2890   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.2630   -1.4907 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  2  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  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
  8  2  1  0
 24 11  1  0
 24  2  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  1
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.493   4.025   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    4   13                                                       
CONECT    4    3   15                                                       
CONECT    5    6   16                                                       
CONECT    6    5   18                                                       
CONECT    7    9   14                                                       
CONECT    8   10   17                                                       
CONECT    9    7   20                                                       
CONECT   10    8   21                                                       
CONECT   11   13   14                                                       
CONECT   12   19   22                                                       
CONECT   13    3   11   20                                                  
CONECT   14    7   11   23                                                  
CONECT   15    4   16   17                                                  
CONECT   16    5   15   21                                                  
CONECT   17    8   15   20                                                  
CONECT   18    6   19   21                                                  
CONECT   19   12   18   24                                                  
CONECT   20    1    9   13   17                                             
CONECT   21    2   10   16   18                                             
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    NP0002893
HETATM    1  C1  UNL     1       1.991   1.272   1.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.022   0.528   0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.860   1.389  -0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.112   0.703  -1.190  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.914   0.166  -0.024  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.364   1.283   0.705  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.106  -0.769   0.838  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.713  -0.769   0.322  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.194  -1.942   0.020  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.810  -2.015  -0.495  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.038  -0.891   0.179  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.423  -1.034   0.060  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.944  -2.183  -0.691  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.371  -1.798  -0.978  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.525  -0.306  -0.582  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.311  -0.177   0.634  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.594  -1.160   1.308  1.00  0.00           O  
HETATM   18  C16 UNL     1      -4.809   1.117   1.123  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.588   0.932   2.293  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.127   0.132  -0.621  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.733   0.219  -2.090  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.693   1.335   0.117  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.211   1.587  -0.090  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.601   0.385  -0.394  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.060   2.372   1.306  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.968   1.057   2.030  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.196   0.976   2.187  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.268   1.622  -1.668  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.137   2.365  -0.310  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.753   1.464  -1.685  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.935  -0.085  -1.967  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.769  -0.397  -0.436  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.535   2.057   0.124  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.544  -1.818   0.799  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.184  -0.517   1.919  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.786  -2.867   0.149  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.859  -1.886  -1.596  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.374  -2.992  -0.210  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.372  -0.909   1.251  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.863  -1.067   1.097  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.375  -2.477  -1.596  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.956  -3.118  -0.058  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.635  -1.953  -2.047  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.058  -2.346  -0.308  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.046   0.163  -1.479  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.509   1.602   0.393  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.020   1.814   1.436  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.216   0.179   2.185  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.252   1.205  -2.251  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.177  -0.642  -2.452  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.653   0.270  -2.748  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.315   2.196  -0.150  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.876   1.125   1.213  1.00  0.00           H  
HETATM   54  H30 UNL     1       0.137   2.050   0.850  1.00  0.00           H  
HETATM   55  H31 UNL     1      -0.130   2.289  -0.956  1.00  0.00           H  
HETATM   56  H32 UNL     1       0.812   0.263  -1.491  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    8   24
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    7   32
CONECT    6   33
CONECT    7    8   34   35
CONECT    8    9    9
CONECT    9   10   36
CONECT   10   11   37   38
CONECT   11   12   24   39
CONECT   12   13   20   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   20   45
CONECT   16   17   17   18
CONECT   18   19   46   47
CONECT   19   48
CONECT   20   21   22
CONECT   21   49   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   56
END

NP0002893
     RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
    1.9906    1.2719    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.5283    0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8596    1.3888   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    0.7034   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    0.1657   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3644    1.2834    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -0.7688    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.7695    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.9424    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.0148   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.8906    0.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4233   -1.0338    0.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9438   -2.1832   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.7978   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -0.3061   -0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3112   -0.1774    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -1.1605    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.1168    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    0.9318    2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.1319   -0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7328    0.2194   -2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    1.3352    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    1.5866   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.3851   -0.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0604    2.3722    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.0575    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    0.9762    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.6220   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    2.3652   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.4635   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -0.0851   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.3967   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    2.0569    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -1.8181    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.5167    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -2.8675    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.8855   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.9922   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.9091    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.0671    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.4768   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -3.1184   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -1.9529   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -2.3456   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.1630   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    1.6017    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    1.8145    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.1792    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.2050   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -0.6422   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    0.2696   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    2.1964   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.1253    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    2.0505    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    2.2890   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.2630   -1.4907 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  2  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  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
  8  2  1  0
 24 11  1  0
 24  2  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  1
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₃

Average Mass

332.4840 Da

Monoisotopic Mass

332.23514 Da

IUPAC Name

2-hydroxy-1-[(1R,2S,5R,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

Traditional Name

2-hydroxy-1-[(1R,2S,5R,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]34C)[C@@H]1CC[C@H]2C(=O)CO

InChI Identifier

InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+/m1/s1

InChI Key

MOIQRAOBRXUWGN-BPOVIGQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.76	ChemAxon
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.46 m³·mol⁻¹	ChemAxon
Polarizability	38.85 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 21-Hydroxypregnenolone (NP0002893)

MOL for NP0002893 (21-Hydroxypregnenolone)

3D MOL for NP0002893 (21-Hydroxypregnenolone)

3D SDF for NP0002893 (21-Hydroxypregnenolone)

3D-SDF for NP0002893 (21-Hydroxypregnenolone)

PDB for NP0002893 (21-Hydroxypregnenolone)

3D PDB for NP0002893 (21-Hydroxypregnenolone)

SMILES for NP0002893 (21-Hydroxypregnenolone)

INCHI for NP0002893 (21-Hydroxypregnenolone)

Structure for NP0002893 (21-Hydroxypregnenolone)

3D Structure for NP0002893 (21-Hydroxypregnenolone)