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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 08:24:14 UTC

Update Date

2021-09-26 22:50:27 UTC

HMDB ID

HMDB0242733

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Androsten-4-ol-3,17-dione

Description

4-Androsten-4-ol-3,17-dione 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 small amount of articles have been published on 4-Androsten-4-ol-3,17-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-androsten-4-ol-3,17-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Androsten-4-ol-3,17-dione 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

HMDB0246367
     RDKit          3D
(8R,9R,10R,13S,14R)-4-Hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd...
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.7129    0.2109    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.4668    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -1.7754    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.6497    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -0.5938   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.7022   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7676   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    1.9640   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.7704   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.7817   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.8924   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.3066    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.2109    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -1.5296    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.6318    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.4120    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.3358    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.3631   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.4655   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.6654   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.5027   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.3426   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.2941    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3482   -0.9403   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0828    1.5795   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    2.7290   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6645   -1.5045    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9807   -2.5714    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.6290   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.3625    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.1857    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.1846    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -0.2699   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    2.0591   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1682   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.2745   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    0.2820   -2.4508 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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 16  5  1  0
 16  9  1  0
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 20 47  1  0
 20 48  1  0
M  END


  Mrv1652309072110342D          

 22 25  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   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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  9 10  1  0  0  0  0
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 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242733

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3

> <INCHI_KEY>
OSVMTWJCGUFAOD-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93477004218247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4102933220000002

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957139088182295

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209685009427508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69994377685071

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.57489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246367
     RDKit          3D
(8R,9R,10R,13S,14R)-4-Hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd...
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.7129    0.2109    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.4668    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -1.7754    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.6497    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -0.5938   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.7022   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7676   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    1.9640   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.7704   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.7817   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.8924   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.3066    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.2109    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -1.5296    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.6318    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.4120    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.3358    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.3631   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.4655   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.6654   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.5027   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.3426   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9848    1.2745   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    0.2820   -2.4508 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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 11 36  1  0
 14 37  1  0
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 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   21                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    7                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0242733
HETATM    1  C1  UNL     1      -3.853  -0.605   0.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.526  -0.583   0.185  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.738  -1.735   0.664  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.319  -1.336   0.996  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.129  -0.457  -0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.479   0.902   0.134  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.078   1.562   1.372  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.507   1.241   1.653  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.209   0.538   0.585  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.496   0.777   0.391  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.135   1.694   1.217  1.00  0.00           O  
HETATM   12  C11 UNL     1       4.242   0.087  -0.680  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.433  -0.190  -0.491  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.489  -0.225  -1.918  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.997  -0.066  -1.736  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.603  -0.450  -0.332  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.130  -1.854  -0.090  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.954   0.760   0.307  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.624   1.585  -0.780  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.483   0.661  -1.581  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.925  -0.671  -1.242  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.805  -1.641  -1.944  1.00  0.00           O  
HETATM   23  H1  UNL     1      -4.567  -1.300   0.509  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.266   0.429   1.014  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.585  -0.866   2.017  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.216  -2.307   1.499  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.660  -2.486  -0.176  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.324  -2.178   1.239  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.397  -0.733   1.948  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.331  -0.806  -1.095  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.191   1.544  -0.726  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.578   1.278   2.221  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.078   2.662   1.235  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.004   2.193   1.960  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.542   0.592   2.565  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.107   1.600   2.227  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.818   0.560  -2.664  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.778  -1.181  -2.385  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.414  -0.589  -2.495  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.757   1.029  -1.847  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.334  -1.993   0.990  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.053  -2.066  -0.705  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.403  -2.624  -0.424  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.306   1.217   1.280  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.261   2.390  -0.386  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.872   2.028  -1.488  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.427   0.895  -2.663  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.541   0.719  -1.202  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   34   35
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   36
CONECT   12   13   13   14
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   22
END

HMDB0246367
     RDKit          3D
(8R,9R,10R,13S,14R)-4-Hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd...
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.7129    0.2109    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.4668    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -1.7754    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.6497    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -0.5938   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.7022   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7676   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    1.9640   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.7704   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.7817   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.8924   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.3066    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.2109    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -1.5296    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.6318    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.4120    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.3358    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.3631   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.4655   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.6654   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.5027   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.3426   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.2941    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1973    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0319    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -2.3737    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.3716   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -2.6416    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -1.5235    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.9403   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.0221    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    1.5795   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    2.7290   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    2.8497    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.2799   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.1002   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -1.5045    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -2.4170    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -2.5714    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.6290   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.3625    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.1857    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.1846    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -0.2699   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    2.0591   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1682   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.2745   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    0.2820   -2.4508 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  1  0
  9 10  2  0
 10 11  1  0
 10 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  9  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
  8 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.414

Monoisotopic Molecular Weight

302.188194697

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C1CCC2=O

InChI Identifier

InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3

InChI Key

OSVMTWJCGUFAOD-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
Oxosteroid
17-oxosteroid
4-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	2.57	ALOGPS
logP	3.41	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.57 m³·mol⁻¹	ChemAxon
Polarizability	33.93 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]-	205.847	30932474
DeepCCS	[M+Na]+	181.413	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	178.4	32859911
AllCCS	[M+Na]+	179.2	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.97 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1488 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.87 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-4-ol-3,17-dione	CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C1CCC2=O	2326.4	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione	CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C1CCC2=O	2747.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-4-ol-3,17-dione,1TMS,isomer #2	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2747.2	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,1TMS,isomer #2	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2623.3	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,1TMS,isomer #2	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C)=CCC43C)C1CCC2=O	3120.7	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,1TMS,isomer #3	CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2748.6	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,1TMS,isomer #3	CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2568.5	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,1TMS,isomer #3	CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C	3035.5	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2767.6	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2737.6	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCC43C)C1CCC2=O	3124.9	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #2	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2828.9	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #2	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C	2651.5	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #2	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C	3026.2	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #3	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2790.1	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #3	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2699.4	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TMS,isomer #3	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	3127.9	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,3TMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2772.9	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,3TMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	2797.4	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,3TMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C	3059.5	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,1TBDMS,isomer #3	CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2993.9	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,1TBDMS,isomer #3	CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2734.9	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,1TBDMS,isomer #3	CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3208.4	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3231.2	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3106.0	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3361.7	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #2	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3296.3	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #2	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2931.0	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #2	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(=O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3276.7	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #3	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3287.2	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #3	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	2996.4	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,2TBDMS,isomer #3	CC12CCC3C(CCC4=C(O)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3382.4	Standard polar	33892256
4-Androsten-4-ol-3,17-dione,3TBDMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3468.5	Semi standard non polar	33892256
4-Androsten-4-ol-3,17-dione,3TBDMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3154.4	Standard non polar	33892256
4-Androsten-4-ol-3,17-dione,3TBDMS,isomer #1	CC12CCC3C(CCC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3357.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-0290000000-8294a88969ac22454d7c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-4-ol-3,17-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 4-Androsten-4-ol-3,17-dione 10V, Positive-QTOF	splash10-0udi-0049000000-aebf5e1d73cba6a55099	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-4-ol-3,17-dione 20V, Positive-QTOF	splash10-009i-1590000000-f4db4afaaadbd1e8a060	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-4-ol-3,17-dione 40V, Positive-QTOF	splash10-0006-7950000000-93da89d2c79d85f58950	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-4-ol-3,17-dione 10V, Negative-QTOF	splash10-0udi-0009000000-4360bacaf95498925fe5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-4-ol-3,17-dione 20V, Negative-QTOF	splash10-0udi-0019000000-915ba6ecf0fd63f44797	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-4-ol-3,17-dione 40V, Negative-QTOF	splash10-0002-0190000000-2678b2af288bd6d7c0fb	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

3291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3408

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 4-Androsten-4-ol-3,17-dione (HMDB0242733)

MOL for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

3D MOL for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

3D SDF for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

3D-SDF for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

PDB for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

3D PDB for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

SMILES for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

INCHI for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

Structure for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

3D Structure for HMDB0242733 (4-Androsten-4-ol-3,17-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra