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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:43:30 UTC

Update Date

2021-09-26 23:18:08 UTC

HMDB ID

HMDB0260174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione

Description

14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,5-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 very few articles have been published on 14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8r,9s,10r,13s,14s,17s)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-2,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-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

HMDB0260174
     RDKit          3D
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-d...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6328    0.1319    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.3610    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.7614   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    1.7348   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    2.5511    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.6932   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.8968   -1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -0.5564   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -0.6738   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.9436   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.5517   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.3951   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    0.1594    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.4605    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.0292    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    0.0608    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.7965    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8063   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.5702    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -0.3097   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.0679   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2844   -1.0146   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8705   -0.5680   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.8828    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 22 48  1  0
M  END


  Mrv1652309122101432D          

 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
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    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260174

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)C(=O)CC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,17,22H,3-8,10H2,1-2H3

> <INCHI_KEY>
LJFXJPRVVJKWHA-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13544512129077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-4,5-dione

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.210074300333334

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.908140076374437

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.913556820991598

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839917333562516

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.17479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-4,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260174
     RDKit          3D
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-d...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6328    0.1319    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.3610    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.7614   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    1.7348   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    2.5511    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.6932   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.8968   -1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -0.5564   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -0.6738   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.9436   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.5517   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.3951   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    0.1594    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.4605    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.0292    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0735   -0.7965    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8063   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.5702    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -0.3097   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.0679   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8705   -0.5680   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.8828    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  0
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 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  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       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  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+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                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    5   14   22                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0260174
HETATM    1  C1  UNL     1      -2.633   0.132   1.695  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.028   0.361   0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.436   1.761  -0.100  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.916   1.735  -0.241  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.675   2.551   0.337  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.465   0.693  -1.101  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.570   0.897  -1.710  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.726  -0.556  -1.238  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.594  -0.674  -0.569  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.803  -1.944  -0.687  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.548  -1.552  -1.443  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.133  -0.395  -0.773  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.566   0.159   0.415  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.172   1.461   0.763  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.476   1.029   1.340  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.245   0.061   0.533  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.073  -0.797   1.488  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.122   0.806  -0.439  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.090   1.570   0.133  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.633  -0.310  -1.313  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.350  -1.068  -1.587  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.493  -0.869  -0.332  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.922  -0.455   2.324  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.569  -0.433   1.645  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.788   1.088   2.206  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.191   2.473   0.691  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.017   2.028  -1.085  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.134  -1.330  -1.878  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.545  -2.310   0.336  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.365  -2.715  -1.214  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.904  -1.283  -2.481  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.104  -2.452  -1.520  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.313   0.376  -1.564  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.366  -0.548   1.267  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.386   2.032   1.532  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.348   2.061  -0.154  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.139   1.921   1.535  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.277   0.605   2.354  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.007  -0.331   1.778  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.276  -1.801   1.060  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.459  -0.943   2.417  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.464   1.442  -1.051  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.858   1.080   0.506  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.284  -1.015  -0.733  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.104   0.024  -2.239  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.501  -2.117  -1.828  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.870  -0.568  -2.454  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.357  -1.883   0.100  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    9   13
CONECT    3    4   26   27
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9    9   28
CONECT    9   10
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   22   33
CONECT   13   14   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   18   22
CONECT   17   39   40   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   48
END

HMDB0260174
     RDKit          3D
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-d...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6328    0.1319    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.3610    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.7614   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    1.7348   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    2.5511    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.6932   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.8968   -1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -0.5564   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -0.6738   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.9436   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.5517   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.3951   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    0.1594    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.4605    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.0292    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    0.0608    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.7965    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8063   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.5702    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -0.3097   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.0679   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.8690   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.4545    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.4334    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.0880    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.4726    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    2.0279   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -1.3301   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -2.3096    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.7152   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -1.2828   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -2.4518   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.3762   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -0.5476    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    2.0321    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.0605   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.9215    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.6053    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -0.3306    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -1.8014    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.9433    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    1.4421   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.0798    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -1.0146   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    0.0244   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.1170   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.5680   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.8828    0.1004 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  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  9  2  1  0
 22 12  1  0
 13  2  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 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
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 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

14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-4,5-dione

Traditional Name

14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-4,5-dione

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)C(=O)CC34C)C1CCC2O

InChI Identifier

InChI=1S/C19H26O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,17,22H,3-8,10H2,1-2H3

InChI Key

LJFXJPRVVJKWHA-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
17-hydroxysteroid
2-oxosteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
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)

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	2.69	ALOGPS
logP	3.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.91	ChemAxon
pKa (Strongest Basic)	-0.88	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	85.17 m³·mol⁻¹	ChemAxon
Polarizability	34.14 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
AllCCS	[M+H]+	175.78	32859911
AllCCS	[M+H-H2O]+	172.691	32859911
AllCCS	[M+Na]+	179.46	32859911
AllCCS	[M+NH4]+	178.639	32859911
AllCCS	[M-H]-	180.111	32859911
AllCCS	[M+Na-2H]-	180.121	32859911
AllCCS	[M+HCOO]-	180.268	32859911
DeepCCS	[M-2H]-	206.092	30932474
DeepCCS	[M+Na]+	181.658	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione	CC12CCC3C(CCC4=CC(=O)C(=O)CC34C)C1CCC2O	3624.9	Standard polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione	CC12CCC3C(CCC4=CC(=O)C(=O)CC34C)C1CCC2O	2447.1	Standard non polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione	CC12CCC3C(CCC4=CC(=O)C(=O)CC34C)C1CCC2O	2906.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2931.5	Semi standard non polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2736.2	Standard non polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3185.1	Standard polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3428.6	Semi standard non polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3192.1	Standard non polar	33892256
(8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3430.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-074r-0190000000-33fcd838897399cd15d5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione 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

Not Available

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 (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione (HMDB0260174)

MOL for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D MOL for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D SDF for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D-SDF for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

PDB for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D PDB for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

SMILES for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

INCHI for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

Structure for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D Structure for HMDB0260174 ((8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra