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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:44:21 UTC

Update Date

2021-09-26 23:18:09 UTC

HMDB ID

HMDB0260184

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Description

Based on a literature review very few articles have been published on 15-methyl-17-(4-{[5-(4,4,5,5,5-pentafluoropentanesulfonyl)pentyl]oxy}phenyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,9r,11s,13s,14s,17s)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122101442D          

 45 49  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5418  -10.4901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -9.9295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
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  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
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 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
M  END

HMDB0260184
     RDKit          3D
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfon...
 88 92  0  0  0  0  0  0  0  0999 V2000
   -4.5027    0.4641    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122101442D          

 45 49  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260184

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(C3C(CCC4=C3C=CC(O)=C4)C1CCC2O)C1=CC=C(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3

> <INCHI_KEY>
SDCUWFRXMLQNCS-UHFFFAOYSA-N

> <FORMULA>
C34H43F5O5S

> <MOLECULAR_WEIGHT>
658.77

> <EXACT_MASS>
658.275136474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.34233104257109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-methyl-17-(4-{[5-(4,4,5,5,5-pentafluoropentanesulfonyl)pentyl]oxy}phenyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.866785850666665

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.701610407970673

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.299410435914798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929323132249186

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
163.25899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl-17-(4-{[5-(4,4,5,5,5-pentafluoropentanesulfonyl)pentyl]oxy}phenyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260184
     RDKit          3D
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfon...
 88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.896  -2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.419  -3.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.427  -5.024   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.911  -4.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.387  -3.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.380  -2.127   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.918  -5.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.441  -7.378   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.448  -8.556   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.972 -10.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.021 -11.181   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.502 -12.630   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      -0.491 -13.807   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      -1.668 -12.814   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.687 -14.800   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.483 -14.984   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.960 -16.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.953 -17.610   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.430 -19.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.906 -20.507   0.000  0.00  0.00           C+0
HETATM   41  F   UNK     0      -0.383 -21.955   0.000  0.00  0.00           F+0
HETATM   42  F   UNK     0      -2.355 -21.030   0.000  0.00  0.00           F+0
HETATM   43  F   UNK     0       0.542 -19.984   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0      -2.878 -19.582   0.000  0.00  0.00           F+0
HETATM   45  F   UNK     0       0.019 -18.535   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21    4   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44   45                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   39                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0260184
HETATM    1  C1  UNL     1      -4.503   0.464   3.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.051   0.262   2.140  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.939  -0.290   1.281  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.668   0.718   0.204  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.355   0.656  -0.427  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.156   0.645  -1.775  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.897   0.578  -2.312  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.253   0.517  -1.514  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.435   0.455  -2.171  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.741   0.372  -1.746  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.130  -0.829  -0.959  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.587  -0.720  -0.566  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.519  -0.641  -1.743  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.968  -0.534  -1.342  1.00  0.00           C  
HETATM   15  S1  UNL     1       7.562  -1.883  -0.386  1.00  0.00           S  
HETATM   16  O2  UNL     1       6.899  -1.970   0.980  1.00  0.00           O  
HETATM   17  O3  UNL     1       7.461  -3.155  -1.139  1.00  0.00           O  
HETATM   18  C14 UNL     1       9.302  -1.594  -0.016  1.00  0.00           C  
HETATM   19  C15 UNL     1       9.409  -0.285   0.767  1.00  0.00           C  
HETATM   20  C16 UNL     1      10.867  -0.019   1.093  1.00  0.00           C  
HETATM   21  C17 UNL     1      10.922   1.280   1.861  1.00  0.00           C  
HETATM   22  F1  UNL     1      10.410   2.287   1.089  1.00  0.00           F  
HETATM   23  F2  UNL     1      10.182   1.209   3.029  1.00  0.00           F  
HETATM   24  C18 UNL     1      12.334   1.657   2.255  1.00  0.00           C  
HETATM   25  F3  UNL     1      12.253   2.856   2.946  1.00  0.00           F  
HETATM   26  F4  UNL     1      13.151   1.792   1.151  1.00  0.00           F  
HETATM   27  F5  UNL     1      12.864   0.709   3.138  1.00  0.00           F  
HETATM   28  C19 UNL     1       0.045   0.529  -0.159  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.238   0.597   0.388  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.846   0.940  -0.648  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.400  -0.209  -1.383  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.763  -1.405  -1.578  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.399  -2.401  -2.295  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.657  -2.279  -2.842  1.00  0.00           C  
HETATM   35  O4  UNL     1      -7.260  -3.314  -3.559  1.00  0.00           O  
HETATM   36  C26 UNL     1      -7.276  -1.066  -2.631  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.660  -0.066  -1.922  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.363   1.236  -1.725  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.289   1.458  -0.206  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.854   1.691   0.206  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.651   1.521   1.675  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.961   1.558   2.468  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.293   0.141   2.812  1.00  0.00           C  
HETATM   44  C34 UNL     1      -6.201  -0.732   2.279  1.00  0.00           C  
HETATM   45  O5  UNL     1      -5.773  -1.707   3.181  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.498   0.970   3.499  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.350  -0.488   4.077  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.145   1.173   4.131  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.235  -1.283   0.996  1.00  0.00           H  
HETATM   50  H5  UNL     1      -2.988  -0.413   1.879  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.587   1.698   0.833  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.994   0.696  -2.430  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.742   0.570  -3.393  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.377   0.345  -2.687  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.086   1.324  -1.246  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.032  -1.712  -1.649  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.534  -1.060  -0.074  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.859  -1.643  -0.010  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.750   0.111   0.152  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.302   0.300  -2.306  1.00  0.00           H  
HETATM   61  H16 UNL     1       5.420  -1.523  -2.411  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.134   0.396  -0.732  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.557  -0.469  -2.275  1.00  0.00           H  
HETATM   64  H19 UNL     1       9.865  -1.556  -0.949  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.623  -2.395   0.681  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.975   0.490   0.139  1.00  0.00           H  
HETATM   67  H22 UNL     1       8.816  -0.384   1.693  1.00  0.00           H  
HETATM   68  H23 UNL     1      11.285  -0.824   1.708  1.00  0.00           H  
HETATM   69  H24 UNL     1      11.419   0.058   0.155  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.905   0.494   0.489  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.282   0.601   1.467  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.544   1.673  -1.466  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.765  -1.556  -1.182  1.00  0.00           H  
HETATM   74  H29 UNL     1      -4.871  -3.349  -2.439  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.822  -3.963  -2.989  1.00  0.00           H  
HETATM   76  H31 UNL     1      -8.284  -0.920  -3.048  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.822   2.067  -2.199  1.00  0.00           H  
HETATM   78  H33 UNL     1      -8.428   1.175  -1.976  1.00  0.00           H  
HETATM   79  H34 UNL     1      -7.720   0.570   0.259  1.00  0.00           H  
HETATM   80  H35 UNL     1      -7.922   2.381  -0.055  1.00  0.00           H  
HETATM   81  H36 UNL     1      -5.718   2.808   0.031  1.00  0.00           H  
HETATM   82  H37 UNL     1      -5.031   2.363   2.108  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.825   2.105   3.441  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.773   2.058   1.947  1.00  0.00           H  
HETATM   85  H40 UNL     1      -7.324  -0.040   3.928  1.00  0.00           H  
HETATM   86  H41 UNL     1      -8.308  -0.177   2.463  1.00  0.00           H  
HETATM   87  H42 UNL     1      -6.434  -1.225   1.324  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.368  -2.477   2.750  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   41   44
CONECT    3    4   49   50
CONECT    4    5   30   51
CONECT    5    6    6   29
CONECT    6    7   52
CONECT    7    8    8   53
CONECT    8    9   28
CONECT    9   10
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   23   24
CONECT   24   25   26   27
CONECT   28   29   29   70
CONECT   29   71
CONECT   30   31   40   72
CONECT   31   32   32   37
CONECT   32   33   73
CONECT   33   34   34   74
CONECT   34   35   36
CONECT   35   75
CONECT   36   37   37   76
CONECT   37   38
CONECT   38   39   77   78
CONECT   39   40   79   80
CONECT   40   41   81
CONECT   41   42   82
CONECT   42   43   83   84
CONECT   43   44   85   86
CONECT   44   45   87
CONECT   45   88
END

HMDB0260184
     RDKit          3D
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfon...
 88 92  0  0  0  0  0  0  0  0999 V2000
   -4.5027    0.4641    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513    0.2623    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -0.2895    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.7182    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    0.6556   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    0.6454   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.5781   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.5168   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.4549   -2.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.3724   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.8291   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -0.7197   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -0.6412   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.5341   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.8828   -0.3862 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8986   -1.9701    0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -3.1547   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.5938   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -0.2851    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668   -0.0191    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222    1.2800    1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4103    2.2868    1.0892 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1817    1.2090    3.0285 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3337    1.6566    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2527    2.8556    2.9458 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506    1.7921    1.1513 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8636    0.7087    3.1381 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.5286   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.5967    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.9396   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -0.2093   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627   -1.4046   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -2.4009   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.2785   -2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -3.3136   -3.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.0657   -2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3024    0.2998   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -1.5233   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    0.3965   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573   -0.4695   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648   -1.5557   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -2.3952    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.4896    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164   -0.3836    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -0.8238    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4195    0.0577    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.4942    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.6013    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.6733   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -1.5560   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -3.3491   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8222   -3.9626   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2839   -0.9197   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    2.0674   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4279    1.1752   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    0.5701    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220    2.3809   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    2.8080    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    2.3626    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249    2.1046    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727    2.0584    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3242   -0.0396    3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3084   -0.1771    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -1.2246    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -2.4775    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Methyl-17-(4-{[5-(4,4,5,5,5-pentafluoropentanesulphonyl)pentyl]oxy}phenyl)tetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-triene-5,14-diol	Generator
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulphonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol	Generator
11beta-(4-(5-((4,4,5,5,5-Pentafluoropentyl)sulfonyl)pentyloxy)phenyl)-estra-1,3,5(10)-triene,3,17beta-diol	MeSH

Chemical Formula

C₃₄H₄₃F₅O₅S

Average Molecular Weight

658.77

Monoisotopic Molecular Weight

658.275136474

IUPAC Name

15-methyl-17-(4-{[5-(4,4,5,5,5-pentafluoropentanesulfonyl)pentyl]oxy}phenyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

Traditional Name

15-methyl-17-(4-{[5-(4,4,5,5,5-pentafluoropentanesulfonyl)pentyl]oxy}phenyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

CAS Registry Number

Not Available

SMILES

CC12CC(C3C(CCC4=C3C=CC(O)=C4)C1CCC2O)C1=CC=C(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3

InChI Key

SDCUWFRXMLQNCS-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	6.38	ALOGPS
logP	6.87	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.26 m³·mol⁻¹	ChemAxon
Polarizability	68.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	239.207	32859911
AllCCS	[M+H-H2O]+	238.757	32859911
AllCCS	[M+Na]+	239.68	32859911
AllCCS	[M+NH4]+	239.581	32859911
AllCCS	[M-H]-	226.037	32859911
AllCCS	[M+Na-2H]-	229.25	32859911
AllCCS	[M+HCOO]-	232.898	32859911
DeepCCS	[M-2H]-	281.75	30932474
DeepCCS	[M+Na]+	257.173	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol	CC12CC(C3C(CCC4=C3C=CC(O)=C4)C1CCC2O)C1=CC=C(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C=C1	5044.4	Standard polar	33892256
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol	CC12CC(C3C(CCC4=C3C=CC(O)=C4)C1CCC2O)C1=CC=C(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C=C1	4313.8	Standard non polar	33892256
(8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol	CC12CC(C3C(CCC4=C3C=CC(O)=C4)C1CCC2O)C1=CC=C(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C=C1	4491.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13245441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18185656

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (HMDB0260184)

MOL for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

3D MOL for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

3D SDF for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

3D-SDF for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

PDB for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

3D PDB for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

SMILES for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

INCHI for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

Structure for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

3D Structure for HMDB0260184 ((8S,9R,11S,13S,14S,17S)-13-Methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra