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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:02:11 UTC

Update Date

2021-09-26 22:57:48 UTC

HMDB ID

HMDB0247882

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

HMDB0247882
     RDKit          3D
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cycl...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.6026   -1.2453   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.7424    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.5934    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -1.5477    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.1227    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.6435   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.9799   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.7022   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.7326   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.4877   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.4331   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.5076   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -1.3358    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -1.3296    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.0375    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.8720    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.6821    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    1.4562   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.8474    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.4948    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2205   -2.3727   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.1089    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.6174    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -2.0873   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    0.4246    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.9069    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.9010    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.9620    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.3959   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5548   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    1.5094    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.7588   -0.4878 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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 19 47  1  0
M  END


  Mrv1652305221920472D          

 21 24  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
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 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
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 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 21 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247882

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3

> <INCHI_KEY>
AEMFNILZOJDQLW-UHFFFAOYSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.4085

> <EXACT_MASS>
286.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2017034321738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.9289510033333337

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.028996560003517

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816491550715537

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.60749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247882
     RDKit          3D
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cycl...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.6026   -1.2453   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.7424    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.5934    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -1.5477    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.1227    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.6435   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.9799   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.7022   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.7326   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.4877   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.4331   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.5076   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -1.3358    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -1.3296    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.0375    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.8720    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.6821    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    1.4562   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.8474    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.4948    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -1.1274    1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.6104   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9225    2.5548   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    1.5094    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.7588   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6 17  1  0
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 15  9  1  0
  1 22  1  0
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  3 25  1  0
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 10 35  1  0
 13 36  1  0
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 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.978   3.020   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    4   12                                                       
CONECT    4    3   14                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7    9   13                                                       
CONECT    8   10   16                                                       
CONECT    9    7   18                                                       
CONECT   10    8   19                                                       
CONECT   11   12   13                                                       
CONECT   12    3   11   18                                                  
CONECT   13    7   11   20                                                  
CONECT   14    4   15   16                                                  
CONECT   15    5   14   19                                                  
CONECT   16    8   14   18                                                  
CONECT   17    6   19   21                                                  
CONECT   18    1    9   12   16                                             
CONECT   19    2   10   15   17                                             
CONECT   20   13                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0247882
HETATM    1  C1  UNL     1      -2.603  -1.245  -1.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.470  -0.742   0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.593  -1.593   1.091  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.167  -1.548   0.583  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.332  -0.123   0.600  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.573   0.643  -0.346  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.064   1.980  -0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.235   1.702  -1.545  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.160   0.733  -0.883  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.340   0.488  -1.414  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.310  -0.433  -0.852  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.502  -0.508  -1.245  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.896  -1.336   0.238  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.422  -1.330   0.478  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.780   0.038   0.366  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.404   0.872   1.499  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.899   0.682   0.295  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.966   1.456  -0.362  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.226   0.847   0.234  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.811  -0.495   0.792  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.525  -1.127   1.520  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.657  -1.610  -1.335  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.964  -2.127  -1.368  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.399  -0.494  -1.933  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.927  -2.665   0.964  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.685  -1.375   2.154  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.153  -1.904  -0.460  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.407  -2.248   1.185  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.081   0.280   1.623  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.548   0.089  -1.306  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.402   2.422   0.344  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.633   2.659  -1.126  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.722   2.631  -1.839  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.786   1.160  -2.411  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.627   0.996  -2.331  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.220  -2.373  -0.069  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.495  -1.109   1.161  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.298  -1.617   1.565  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.928  -2.087  -0.164  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.351   0.425   1.859  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.721   0.907   2.376  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.596   1.901   1.185  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.822   0.962   1.346  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.003   1.396  -1.460  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.922   2.555  -0.123  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.498   1.509   1.107  1.00  0.00           H  
HETATM   47  H26 UNL     1      -5.040   0.759  -0.488  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   17   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   15   29
CONECT    6    7   17   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   10   15
CONECT   10   11   35
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   40   41   42
CONECT   17   18   43
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   21   21
END

HMDB0247882
     RDKit          3D
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cycl...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.6026   -1.2453   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.7424    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.5934    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -1.5477    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.1227    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.6435   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.9799   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.7022   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.7326   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.4877   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.4331   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.5076   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -1.3358    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -1.3296    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.0375    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.8720    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.6821    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    1.4562   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.8474    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.4948    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -1.1274    1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.6104   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -2.1269   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.4939   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -2.6655    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.3754    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.9045   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.2482    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.2798    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    0.0885   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    2.4223    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    2.6587   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    2.6309   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.1598   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.9962   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -2.3727   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.1089    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.6174    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -2.0873   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    0.4246    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.9069    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.9010    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.9620    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.3959   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5548   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    1.5094    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.7588   -0.4878 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₂

Average Molecular Weight

286.4085

Monoisotopic Molecular Weight

286.193280076

IUPAC Name

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

Traditional Name

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=CC(=O)CCC34C)C1CCC2=O

InChI Identifier

InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a 3-oxo-Δ<SUP>4</SUP>-steroid (ANDROST4ENE )

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	2.93	ALOGPS
logP	3.93	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	19.03	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.61 m³·mol⁻¹	ChemAxon
Polarizability	33.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	202.088	30932474
DeepCCS	[M+Na]+	177.654	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O	3396.3	Standard polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O	2537.9	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O	2647.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2589.3	Semi standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2543.8	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O	2972.7	Standard polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	2678.6	Semi standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	2441.3	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	2907.4	Standard polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	2678.4	Semi standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	2600.7	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	2970.4	Standard polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	2839.7	Semi standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	2784.6	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O	3135.1	Standard polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	2934.1	Semi standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	2622.7	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	3073.9	Standard polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	3174.7	Semi standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	2917.3	Standard non polar	33892256
(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	3220.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0590000000-5a9584eeea2fe552809e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 35V, Positive-QTOF	splash10-000j-5390000000-7be30effd5358ab0ade0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 10V, Positive-QTOF	splash10-000i-0090000000-930e43a1a0a7194fa20c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 20V, Positive-QTOF	splash10-0i00-1890000000-33f61600f4c6ce267979	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 40V, Positive-QTOF	splash10-052f-7910000000-1cd51346e4131aa9d77f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 10V, Negative-QTOF	splash10-000i-0090000000-69c80a26e4f51bb27abb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 20V, Negative-QTOF	splash10-000i-0090000000-69c80a26e4f51bb27abb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 40V, Negative-QTOF	splash10-001i-0090000000-0a33ad63cf830bb094a9	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

FDB021807

KNApSAcK ID

Not Available

Chemspider ID

2108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Androstenedione

METLIN ID

Not Available

PubChem Compound

2193

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,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (HMDB0247882)

MOL for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

3D MOL for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

3D SDF for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

3D-SDF for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

PDB for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

3D PDB for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

SMILES for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

INCHI for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

Structure for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

3D Structure for HMDB0247882 ((8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra