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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:42:17 UTC

Update Date

2021-09-26 22:58:39 UTC

HMDB ID

HMDB0248401

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androst-4-ene-3,6,17-trione

Description

Androst-4-ene-3,6,17-trione belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review a significant number of articles have been published on Androst-4-ene-3,6,17-trione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androst-4-ene-3,6,17-trione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androst-4-ene-3,6,17-trione 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

HMDB0257974
     RDKit          3D
(8R,9R,10R,13S,14S)-10,13-Dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopen...
 46 49  0  0  0  0  0  0  0  0999 V2000
    2.7516   -0.9002    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.7307    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.8247   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.3828   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.3552    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.7896    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.1454    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    2.3522    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    3.4374    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    1.1096    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.0058    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.2042    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -0.3068    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -1.4056    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.0705   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.0475   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.5916   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.6630    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.1229   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    0.3255   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.6832   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -1.3577   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7432   -0.9495    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1778    2.3635   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5295   -0.7518   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -2.0110   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.5188   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    0.0936   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    1.6632   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.3002    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.2050   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.0322   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.9500   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.1833   -2.3464 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
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 18  2  1  0
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 18 42  1  0
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 20 46  1  0
M  END


  Mrv1652309112103422D          

 22 25  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   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
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 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248401

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC(=O)C4=CC(=O)CCC34C)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3

> <INCHI_KEY>
PJMNEPMSGCRSRC-UHFFFAOYSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21032662489953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8,14-trione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.261667642

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.487604911179858

> <JCHEM_PKA_STRONGEST_BASIC>
-6.554644488857773

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
84.30069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257974
     RDKit          3D
(8R,9R,10R,13S,14S)-10,13-Dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopen...
 46 49  0  0  0  0  0  0  0  0999 V2000
    2.7516   -0.9002    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.7307    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.8247   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.3828   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.3552    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.7896    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.1454    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    2.3522    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    3.4374    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    1.1096    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.0058    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.2042    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -0.3068    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -1.4056    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.0705   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.0475   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.5916   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.6630    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.1229   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    0.3255   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.6832   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -1.3577   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -0.6920    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6666    2.2050   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.0322   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.9500   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.1833   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 18  2  1  0
 21  2  1  0
 16  5  1  0
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 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882   3.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   15   22                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0257974
HETATM    1  C1  UNL     1       2.752  -0.900   1.954  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.412  -0.731   0.467  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.545  -1.825  -0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.265  -1.383  -0.698  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.441  -0.355   0.154  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.423   0.790   0.554  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.059   2.145   0.063  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.486   2.352   0.435  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.024   3.437   0.712  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.290   1.110   0.462  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.356   1.006   1.235  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.165  -0.204   1.284  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.308  -0.307   1.754  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.517  -1.406   0.703  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.746  -1.070  -0.544  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.776   0.047  -0.443  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.623   0.592  -1.864  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.871   0.663   0.256  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.342   1.123  -1.071  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.624   0.326  -1.347  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.702  -0.683  -0.269  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.668  -1.358  -0.031  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.811  -0.692   2.137  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.115  -0.242   2.554  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.491  -1.948   2.249  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.091  -2.469  -0.736  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.236  -2.439   0.866  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.385  -2.309  -0.685  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.389  -1.132  -1.744  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.743  -0.950   1.076  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.341   0.894   1.683  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.515   2.903   0.677  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.178   2.364  -0.973  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.638   1.844   1.848  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.324  -2.098   0.396  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.910  -1.911   1.469  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.530  -0.752  -1.301  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.360  -2.011  -0.947  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.622   0.519  -2.270  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.303   0.094  -2.585  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.986   1.663  -1.852  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.433   1.300   1.009  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.667   2.205  -1.041  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.672   1.032  -1.915  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.519   0.950  -1.307  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.529  -0.183  -2.346  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   18   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   16   30
CONECT    6    7   18   31
CONECT    7    8   32   33
CONECT    8    9    9   10
CONECT   10   11   11   16
CONECT   11   12   34
CONECT   12   13   13   14
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   22
END

HMDB0257974
     RDKit          3D
(8R,9R,10R,13S,14S)-10,13-Dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopen...
 46 49  0  0  0  0  0  0  0  0999 V2000
    2.7516   -0.9002    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.7307    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.8247   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.3828   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.3552    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.7896    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.1454    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    2.3522    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    3.4374    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    1.1096    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.0058    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.2042    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -0.3068    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -1.4056    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.0705   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.0475   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.5916   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.6630    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.1229   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    0.3255   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.6832   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -1.3577   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -0.6920    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -0.2420    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.9480    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -2.4690   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -2.4392    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -2.3086   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.1320   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.9495    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.8943    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    2.9027    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    2.3635   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    1.8436    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -2.0984    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -1.9112    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.7518   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -2.0110   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.5188   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    0.0936   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    1.6632   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.3002    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.2050   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.0322   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.9500   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.1833   -2.3464 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 18  2  1  0
 21  2  1  0
 16  5  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₃

Average Molecular Weight

300.398

Monoisotopic Molecular Weight

300.172544633

IUPAC Name

2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8,14-trione

Traditional Name

2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8,14-trione

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC(=O)C4=CC(=O)CCC34C)C1CCC2=O

InChI Identifier

InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3

InChI Key

PJMNEPMSGCRSRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
6-oxosteroid
Oxosteroid
17-oxosteroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.74	ALOGPS
logP	3.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	84.3 m³·mol⁻¹	ChemAxon
Polarizability	33.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	204.283	30932474
DeepCCS	[M+Na]+	179.848	30932474
AllCCS	[M+H]+	174.0	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	179.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.4117 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.02 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Androst-4-ene-3,6,17-trione,1TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(=O)CCC43C)C1CCC2=O	2841.1	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(=O)CCC43C)C1CCC2=O	2608.8	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(=O)CCC43C)C1CCC2=O	3204.7	Standard polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #2	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2826.1	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #2	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2634.6	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #2	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	3166.9	Standard polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2820.4	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2464.2	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C	3088.5	Standard polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2764.0	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2706.2	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	3236.0	Standard polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #2	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2819.6	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #2	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2559.8	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #2	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C	3218.9	Standard polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2822.4	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2598.7	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	3144.9	Standard polar	33892256
Androst-4-ene-3,6,17-trione,3TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2753.3	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,3TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2696.6	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,3TMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	3208.0	Standard polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC43C)C1CCC2=O	3070.6	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC43C)C1CCC2=O	2827.5	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC43C)C1CCC2=O	3370.7	Standard polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #2	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3071.8	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #2	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	2881.7	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #2	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3325.8	Standard polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3052.7	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2676.9	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,1TBDMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3254.1	Standard polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3246.8	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3140.2	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3483.0	Standard polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #2	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3323.4	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #2	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2885.4	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #2	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3469.0	Standard polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3325.3	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2956.5	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,2TBDMS,isomer #3	CC12CCC3C(CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3386.1	Standard polar	33892256
Androst-4-ene-3,6,17-trione,3TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3435.0	Semi standard non polar	33892256
Androst-4-ene-3,6,17-trione,3TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3137.1	Standard non polar	33892256
Androst-4-ene-3,6,17-trione,3TBDMS,isomer #1	CC12CCC3C(C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3510.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Androst-4-ene-3,6,17-trione GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0490000000-d8dae17c1771fe68abbf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androst-4-ene-3,6,17-trione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androst-4-ene-3,6,17-trione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-4-ene-3,6,17-trione 10V, Positive-QTOF	splash10-0udi-0049000000-65656840f45fd7c27127	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-4-ene-3,6,17-trione 20V, Positive-QTOF	splash10-05cr-0890000000-ff523ec8f9cf21fb8cf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-4-ene-3,6,17-trione 40V, Positive-QTOF	splash10-009f-5940000000-a20c6a9d96a332ce07dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-4-ene-3,6,17-trione 10V, Negative-QTOF	splash10-0002-0090000000-dd82c6133109d0e6e28e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-4-ene-3,6,17-trione 20V, Negative-QTOF	splash10-0002-0090000000-fa3c14507bbe060b026b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-4-ene-3,6,17-trione 40V, Negative-QTOF	splash10-0002-0190000000-6f06af3d8b2935d5543c	2021-10-12	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

544743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Androstene-3,6,17-trione

METLIN ID

Not Available

PubChem Compound

627140

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 Androst-4-ene-3,6,17-trione (HMDB0248401)

MOL for HMDB0248401 (Androst-4-ene-3,6,17-trione)

3D MOL for HMDB0248401 (Androst-4-ene-3,6,17-trione)

3D SDF for HMDB0248401 (Androst-4-ene-3,6,17-trione)

3D-SDF for HMDB0248401 (Androst-4-ene-3,6,17-trione)

PDB for HMDB0248401 (Androst-4-ene-3,6,17-trione)

3D PDB for HMDB0248401 (Androst-4-ene-3,6,17-trione)

SMILES for HMDB0248401 (Androst-4-ene-3,6,17-trione)

INCHI for HMDB0248401 (Androst-4-ene-3,6,17-trione)

Structure for HMDB0248401 (Androst-4-ene-3,6,17-trione)

3D Structure for HMDB0248401 (Androst-4-ene-3,6,17-trione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra