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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:43:56 UTC

Update Date

2021-09-26 23:17:36 UTC

HMDB ID

HMDB0259806

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vilaprisan

Description

14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review very few articles have been published on 14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vilaprisan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vilaprisan 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


  Mrv1652309122100442D          

 37 41  0  0  0  0            999 V2000
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 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
M  END

HMDB0259806
     RDKit          3D
Vilaprisan
 66 70  0  0  0  0  0  0  0  0999 V2000
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   -1.6657   -1.5017   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122100442D          

 37 41  0  0  0  0            999 V2000
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 19 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259806

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3

> <INCHI_KEY>
JUFWQQVHQFDUOD-UHFFFAOYSA-N

> <FORMULA>
C27H29F5O4S

> <MOLECULAR_WEIGHT>
544.58

> <EXACT_MASS>
544.170671403

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.26517191133147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.456778148000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.942899506025398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.806229606496792

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195755156209263

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
129.193

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259806
     RDKit          3D
Vilaprisan
 66 70  0  0  0  0  0  0  0  0999 V2000
   -1.6057   -1.5048   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.5017   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.2939    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.0265   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.2022   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.4783    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    0.6295    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.5003    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    0.6773    0.5193 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8960   -0.8368    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    1.2630   -0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    1.6683    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    0.2268   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.0812   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    1.0891   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    2.3597   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    2.7418   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.1044   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    4.6775   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    5.2986   -2.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    4.5116   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    3.3898    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.1127    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.7417    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.6650    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.4331    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.1090    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.4429    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -2.8179    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -3.1837   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.9295    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -4.0899   -1.1634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -3.7472    1.0747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -5.2325    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -5.5414   -0.5718 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -5.1890    1.6278 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -6.2930    0.4563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -2.1721   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.9122   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4899   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.2415    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -2.0516   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.0627   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.5759    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.8476    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -0.8438    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9410    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -1.6825    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.1166   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -0.1373   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.0085   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.7291   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    4.8181   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    4.0950   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    5.2916   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    3.8139    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    3.1304    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    1.8445    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.5067    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.2130    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.1174   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -1.2123    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.5860    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.3210    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -3.1523    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.6013   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 26  2  1  0
 29  2  1  0
 14  5  1  0
 25 15  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
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       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.306  -4.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.114  -3.698   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -2.535  -3.103   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -0.519  -2.278   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -1.709  -5.118   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       0.901  -2.873   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -0.289  -5.714   0.000  0.00  0.00           F+0
HETATM   27  O   UNK     0       1.500  -3.365   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.767  -2.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.237  -0.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.752  -0.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.276  -1.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.283  -3.026   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       9.745   0.777   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      10.738   1.954   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.923  -0.216   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.568   1.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20   27                                             
CONECT   20   19   21   25   26                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27   19                                                            
CONECT   28    4   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0259806
HETATM    1  C1  UNL     1      -1.606  -1.505  -1.918  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.666  -1.502  -0.404  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.289  -1.294   0.117  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.235   0.026  -0.491  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.649   0.202  -0.196  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.103   0.478   1.068  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.475   0.630   1.312  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.377   0.500   0.277  1.00  0.00           C  
HETATM    9  S1  UNL     1       6.105   0.677   0.519  1.00  0.00           S  
HETATM   10  C9  UNL     1       6.896  -0.837   0.909  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.678   1.263  -0.739  1.00  0.00           O  
HETATM   12  O2  UNL     1       6.393   1.668   1.623  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.936   0.227  -0.977  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.579   0.081  -1.199  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.667   1.089  -0.019  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.509   2.360  -0.359  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.613   2.742  -1.247  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.466   4.104  -1.823  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.890   4.678  -1.768  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.434   5.299  -2.743  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.636   4.512  -0.510  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.423   3.390   0.129  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.122   3.113   1.402  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.741   1.742   1.231  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.781   0.665   0.861  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.571  -0.433   0.130  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.524  -1.109   1.041  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.891  -2.443   1.342  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.275  -2.818   0.017  1.00  0.00           C  
HETATM   30  O4  UNL     1      -3.295  -3.184  -0.858  1.00  0.00           O  
HETATM   31  C26 UNL     1      -1.291  -3.929   0.094  1.00  0.00           C  
HETATM   32  F1  UNL     1      -0.733  -4.090  -1.163  1.00  0.00           F  
HETATM   33  F2  UNL     1      -0.339  -3.747   1.075  1.00  0.00           F  
HETATM   34  C27 UNL     1      -2.012  -5.233   0.403  1.00  0.00           C  
HETATM   35  F3  UNL     1      -2.939  -5.541  -0.572  1.00  0.00           F  
HETATM   36  F4  UNL     1      -2.651  -5.189   1.628  1.00  0.00           F  
HETATM   37  F5  UNL     1      -1.121  -6.293   0.456  1.00  0.00           F  
HETATM   38  H1  UNL     1      -2.399  -2.172  -2.355  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.645  -1.912  -2.299  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.816  -0.490  -2.298  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.167  -1.242   1.195  1.00  0.00           H  
HETATM   42  H5  UNL     1       0.444  -2.052  -0.254  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.058  -0.063  -1.608  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.383   0.576   1.864  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.850   0.848   2.303  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.263  -0.844   1.962  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.802  -0.941   0.276  1.00  0.00           H  
HETATM   48  H11 UNL     1       6.208  -1.683   0.707  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.617   0.117  -1.825  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.246  -0.137  -2.209  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.632   2.008  -2.101  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.588   2.729  -0.677  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.193   4.818  -1.343  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.757   4.095  -2.902  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.308   5.292  -0.175  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.973   3.814   1.573  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.436   3.130   2.274  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.496   1.844   0.415  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.234   1.507   2.207  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.420   0.213   1.828  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.090   0.117  -0.707  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.527  -1.212   0.578  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.685  -0.586   2.004  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.164  -2.321   2.143  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.709  -3.152   1.619  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.069  -2.601  -0.844  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   26   29
CONECT    3    4   41   42
CONECT    4    5   15   43
CONECT    5    6    6   14
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   13
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   46   47   48
CONECT   13   14   14   49
CONECT   14   50
CONECT   15   16   16   25
CONECT   16   17   22
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   20   21
CONECT   21   22   22   55
CONECT   22   23
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   60
CONECT   26   27   61
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   30   31
CONECT   30   66
CONECT   31   32   33   34
CONECT   34   35   36   37
END

HMDB0259806
     RDKit          3D
Vilaprisan
 66 70  0  0  0  0  0  0  0  0999 V2000
   -1.6057   -1.5048   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.5017   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.2939    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.0265   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.2022   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.4783    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    0.6295    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.5003    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    0.6773    0.5193 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8960   -0.8368    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    1.2630   -0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    1.6683    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    0.2268   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.0812   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    1.0891   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    2.3597   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    2.7418   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.1044   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    4.6775   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    5.2986   -2.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    4.5116   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    3.3898    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.1127    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.7417    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.6650    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.4331    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.1090    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.4429    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -2.8179    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -3.1837   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.9295    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -4.0899   -1.1634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -3.7472    1.0747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -5.2325    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -5.5414   -0.5718 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -5.1890    1.6278 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -6.2930    0.4563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -2.1721   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.9122   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4899   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.2415    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -2.0516   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.0627   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.5759    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.8476    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -0.8438    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9410    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -1.6825    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.1166   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -0.1373   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.0085   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.7291   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    4.8181   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    4.0950   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    5.2916   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    3.8139    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    3.1304    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    1.8445    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.5067    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.2130    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.1174   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -1.2123    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.5860    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.3210    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -3.1523    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.6013   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 26  2  1  0
 29  2  1  0
 14  5  1  0
 25 15  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Hydroxy-17-(4-methanesulphonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0,.0,]heptadeca-1,6-dien-5-one	Generator

Chemical Formula

C₂₇H₂₉F₅O₄S

Average Molecular Weight

544.58

Monoisotopic Molecular Weight

544.170671403

IUPAC Name

14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

Traditional Name

14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC(C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3

InChI Key

JUFWQQVHQFDUOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Halo-steroid
20-halo-steroid
3-oxosteroid
Benzenesulfonyl group
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Sulfonyl
Sulfone
Cyclic alcohol
Cyclic ketone
Ketone
Halohydrin
Fluorohydrin
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	4.13	ALOGPS
logP	4.46	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.19 m³·mol⁻¹	ChemAxon
Polarizability	51.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	219.271	32859911
AllCCS	[M+H-H2O]+	217.755	32859911
AllCCS	[M+Na]+	221.035	32859911
AllCCS	[M+NH4]+	220.645	32859911
AllCCS	[M-H]-	218.265	32859911
AllCCS	[M+Na-2H]-	219.33	32859911
AllCCS	[M+HCOO]-	220.654	32859911
DeepCCS	[M-2H]-	252.888	30932474
DeepCCS	[M+Na]+	228.312	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vilaprisan	CC12CC(C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F	5202.3	Standard polar	33892256
Vilaprisan	CC12CC(C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F	3680.7	Standard non polar	33892256
Vilaprisan	CC12CC(C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F	3811.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vilaprisan,2TMS,isomer #1	CC12CC(C3=CC=C(S(C)(=O)=O)C=C3)C3=C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2(O[Si](C)(C)C)C(F)(F)C(F)(F)F	3700.4	Semi standard non polar	33892256
Vilaprisan,2TMS,isomer #1	CC12CC(C3=CC=C(S(C)(=O)=O)C=C3)C3=C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2(O[Si](C)(C)C)C(F)(F)C(F)(F)F	3907.4	Standard non polar	33892256
Vilaprisan,2TMS,isomer #1	CC12CC(C3=CC=C(S(C)(=O)=O)C=C3)C3=C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2(O[Si](C)(C)C)C(F)(F)C(F)(F)F	3764.6	Standard polar	33892256
Vilaprisan,2TBDMS,isomer #1	CC12CC(C3=CC=C(S(C)(=O)=O)C=C3)C3=C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2(O[Si](C)(C)C(C)(C)C)C(F)(F)C(F)(F)F	4161.2	Semi standard non polar	33892256
Vilaprisan,2TBDMS,isomer #1	CC12CC(C3=CC=C(S(C)(=O)=O)C=C3)C3=C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2(O[Si](C)(C)C(C)(C)C)C(F)(F)C(F)(F)F	4412.3	Standard non polar	33892256
Vilaprisan,2TBDMS,isomer #1	CC12CC(C3=CC=C(S(C)(=O)=O)C=C3)C3=C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2(O[Si](C)(C)C(C)(C)C)C(F)(F)C(F)(F)F	3839.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vilaprisan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vilaprisan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vilaprisan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vilaprisan GC-MS (TBDMS_1_2) - 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

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

75580624

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 Vilaprisan (HMDB0259806)

MOL for HMDB0259806 (Vilaprisan)

3D MOL for HMDB0259806 (Vilaprisan)

3D SDF for HMDB0259806 (Vilaprisan)

3D-SDF for HMDB0259806 (Vilaprisan)

PDB for HMDB0259806 (Vilaprisan)

3D PDB for HMDB0259806 (Vilaprisan)

SMILES for HMDB0259806 (Vilaprisan)

INCHI for HMDB0259806 (Vilaprisan)

Structure for HMDB0259806 (Vilaprisan)

3D Structure for HMDB0259806 (Vilaprisan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra