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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:15:37 UTC

Update Date

2021-09-26 23:14:45 UTC

HMDB ID

HMDB0258072

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione

Description

(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-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 (8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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

HMDB0258072
     RDKit          3D
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.8549   -1.1400    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.0998    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.0524    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.4393    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.1980    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.7103   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.0939   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -2.0196   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.6904   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -0.7685   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.3160    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.7844    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.6757    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    1.3596    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.8870    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    0.4723    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    1.6454   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.7249   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.0992   -1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.8712   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.4050   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    1.4666    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2314    1.9713    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.3348    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6387    2.5644   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    1.6133   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.8092   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.4766   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -0.8485   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.9238   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    0.7874   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.4241   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    1.9890    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  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
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  3 26  1  0
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 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END

  Mrv1652309112121152D          

 22 25  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258072

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(=O)C(=O)CC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/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/h11-14,17,22H,3-10H2,1-2H3

> <INCHI_KEY>
YCQDVOSJDLDWRO-UHFFFAOYSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80259558283153

> <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}]heptadecane-4,5-dione

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.255908635333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356212413

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.096398364317782

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839916673886637

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
84.34809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258072
     RDKit          3D
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.8549   -1.1400    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.0998    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.0524    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.4393    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.1980    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.7103   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.0939   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -2.0196   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.6904   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -0.7685   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.3160    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.7844    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.6757    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    1.3596    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.8870    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    0.4723    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    1.6454   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.7249   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.0992   -1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.8712   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.4050   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    1.4666    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9503    1.9238   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4404   -0.4241   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    1.9890    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18  2  1  0
 21  2  1  0
 16  5  1  0
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  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 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
 21 49  1  0
 22 50  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  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   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   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14    5   16   22                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0258072
HETATM    1  C1  UNL     1      -2.855  -1.140   1.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.427  -0.100   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.770   1.052   1.270  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.437   1.439   0.686  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.366   0.198   0.526  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.240  -0.710  -0.481  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.354  -2.094  -0.227  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.833  -2.020  -0.066  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.412  -0.690  -0.532  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.900  -0.769  -0.535  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.559  -0.316   0.672  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.672  -0.784   0.987  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.936   0.676   1.512  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.614   1.360   2.312  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.495   0.887   1.432  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.828   0.472   0.174  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.793   1.645  -0.811  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.727  -0.725  -0.515  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.257  -0.099  -1.788  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.328   0.871  -1.395  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.727   0.405  -0.019  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.206   1.467   0.714  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.251  -1.072   2.582  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.729  -2.161   1.246  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.912  -0.973   1.971  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.454   1.946   1.351  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.566   0.783   2.349  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.587   2.008  -0.243  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.071   2.098   1.439  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.377  -0.332   1.506  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.119  -0.407  -1.485  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.014  -2.832  -0.979  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.077  -2.426   0.747  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.287  -2.801  -0.735  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.182  -2.279   0.960  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.137  -0.633  -1.629  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.320  -0.159  -1.390  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.165  -1.826  -0.824  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.231   1.971   1.608  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.019   0.335   2.287  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.942   1.460  -1.501  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.639   2.564  -0.215  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.733   1.613  -1.365  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.045  -1.809  -0.563  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.431   0.477  -2.260  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.578  -0.848  -2.534  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.950   1.924  -1.393  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.151   0.787  -2.136  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.440  -0.424  -0.142  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.855   1.989   0.161  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   16   36
CONECT   10   11   37   38
CONECT   11   12   12   13
CONECT   13   14   14   15
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   49
CONECT   22   50
END

HMDB0258072
     RDKit          3D
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.8549   -1.1400    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.0998    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.0524    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.4393    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.1980    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.7103   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.0939   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -2.0196   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.6904   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -0.7685   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.3160    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.7844    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.6757    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    1.3596    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.8870    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    0.4723    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    1.6454   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.7249   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.0992   -1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.8712   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.4050   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    1.4666    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.0716    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.1609    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.9732    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.9463    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.7827    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    2.0083   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.0980    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.3315    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.4070   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -2.8316   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.4258    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.8006   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -2.2794    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.6330   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.1593   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -1.8257   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.9713    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.3348    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.4597   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    2.5644   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    1.6133   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.8092   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.4766   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -0.8485   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.9238   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    0.7874   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.4241   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    1.9890    0.1609 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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 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  1  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
  9 36  1  0
 10 37  1  0
 10 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
 21 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.43

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(=O)C(=O)CC34C)C1CCC2O

InChI Identifier

InChI=1S/C19H28O3/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/h11-14,17,22H,3-10H2,1-2H3

InChI Key

YCQDVOSJDLDWRO-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-oxosteroid
17-hydroxysteroid
2-oxosteroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	3.06	ALOGPS
logP	3.26	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	17.1	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	84.35 m³·mol⁻¹	ChemAxon
Polarizability	34.8 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]-	207.47	30932474
DeepCCS	[M+Na]+	183.036	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.5	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	181.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione	CC12CCC3C(CCC4CC(=O)C(=O)CC34C)C1CCC2O	3216.7	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione	CC12CCC3C(CCC4CC(=O)C(=O)CC34C)C1CCC2O	2544.4	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione	CC12CCC3C(CCC4CC(=O)C(=O)CC34C)C1CCC2O	2822.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2878.5	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2684.5	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3098.1	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #2	CC12CC(=O)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2914.5	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #2	CC12CC(=O)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2709.2	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #2	CC12CC(=O)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3083.4	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O)CCC12	2827.9	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O)CCC12	2745.7	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O)CCC12	3188.5	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,3TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2822.3	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,3TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2769.6	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,3TMS,isomer #1	CC12C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3089.5	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3354.1	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3099.7	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3343.3	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #2	CC12CC(=O)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3383.4	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #2	CC12CC(=O)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3140.8	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #2	CC12CC(=O)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3330.4	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O)CCC12	3292.8	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O)CCC12	3099.6	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,2TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O)CCC12	3427.3	Standard polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,3TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3490.6	Semi standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,3TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3256.2	Standard non polar	33892256
(8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione,3TBDMS,isomer #1	CC12C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3375.4	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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0190000000-578e2e218b66643f849d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione GC-MS (TBDMS_1_3) - 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

76129777

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,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione (HMDB0258072)

MOL for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D MOL for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D SDF for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D-SDF for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

PDB for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D PDB for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

SMILES for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

INCHI for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

Structure for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

3D Structure for HMDB0258072 ((8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra