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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 13:28:09 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242299

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

Description

(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review very few articles have been published on (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (17r)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 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

HMDB0242299
     RDKit          3D
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclope...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.9980   -1.1027    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.1097    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.2515   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.8654    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    2.1289    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    0.0065    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.9133    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.4302   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.4268   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.8080   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -2.0879   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -1.1625   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.6112    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.7011    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.1477    2.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7454    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.2129    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.1905   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    0.4914   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    1.8560   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    2.0084   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9496   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.1777   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END


  Mrv1652308292115382D          

 23 26  0  0  0  0            999 V2000
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1640   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
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  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242299

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3

> <INCHI_KEY>
VWAUPFMBXBWEQY-UHFFFAOYSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1971642384679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1978969569999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.90338742515987

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18157132254290353

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.46199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242299
     RDKit          3D
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclope...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.9980   -1.1027    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.1097    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.2515   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.8654    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    2.1289    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    0.0065    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.9133    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.4302   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.4268   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.8080   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0947   -1.1625   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.6112    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.7011    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.1477    2.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7454    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.2129    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.1905   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    0.4914   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    1.8560   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    2.0084   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8673    1.9833   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.2179   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.5074   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 22  8  1  0
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 18 12  1  0
  1 24  1  0
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  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
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 11 38  1  0
 11 39  1  0
 13 40  1  0
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 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 29-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-21         0                                  
HETATM    1  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.306  -4.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.111  -2.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.309  -2.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.500  -3.365   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20   23                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0242299
HETATM    1  C1  UNL     1      -4.998  -1.103   1.481  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.554   0.110   1.132  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.648   0.252  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.318   0.865   0.392  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.509   2.129   0.944  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.632   0.006   1.408  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.762  -0.913   0.606  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.780  -0.430  -0.821  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.637  -0.427  -1.407  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.112  -1.808  -1.557  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.519  -2.088  -1.166  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.095  -1.163  -0.198  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.124  -1.611   0.539  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.725  -0.701   1.523  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.298  -1.148   2.561  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.637   0.745   1.258  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.311   1.213   0.764  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.589   0.190  -0.026  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.442   0.491  -0.604  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.903   1.856  -0.445  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.408   2.008  -0.545  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.386   0.950  -0.799  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.099   1.178  -2.093  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.656  -1.261   2.310  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.693  -1.985   0.916  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.881   0.946   1.717  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.137   0.982  -0.726  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.517  -0.693  -0.552  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.486   2.264   1.027  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.319  -0.579   2.036  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.994   0.631   2.071  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.254  -0.926   1.013  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.158  -1.961   0.663  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.371  -1.119  -1.437  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.501   0.063  -2.419  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.962  -2.142  -2.617  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.456  -2.507  -0.958  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.627  -3.125  -0.787  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.159  -2.048  -2.095  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.521  -2.613   0.434  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.854   1.318   2.206  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.419   1.087   0.527  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.644   1.476   1.624  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.476   2.154   0.168  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.567   2.711  -0.251  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.779   3.017  -0.425  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.867   1.983  -2.037  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.535   0.218  -2.488  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.343   1.507  -2.842  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5    6   22
CONECT    5   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   22   34
CONECT    9   10   19   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   18
CONECT   13   14   40
CONECT   14   15   15   16
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23
CONECT   23   47   48   49
END

HMDB0242299
     RDKit          3D
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclope...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.9980   -1.1027    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.1097    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.2515   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.8654    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    2.1289    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    0.0065    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.9133    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.4302   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.4268   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.8080   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -2.0879   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -1.1625   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.6112    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.7011    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.1477    2.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7454    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.2129    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.1905   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    0.4914   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    1.8560   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    2.0084   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9496   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.1777   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -1.2607    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -1.9855    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.9460    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.9822   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.6934   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858    2.2636    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -0.5787    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.6307    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -0.9258    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.9613    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -1.1189   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    0.0634   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -2.1422   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -2.5069   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -3.1250   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -2.0484   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -2.6127    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.3176    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.0865    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    1.4759    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    2.1539    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    2.7115   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    3.0172   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.9833   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.2179   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.5074   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  8  1  0
 19  9  1  0
 18 12  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₂

Average Molecular Weight

310.437

Monoisotopic Molecular Weight

310.193280077

IUPAC Name

14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

Traditional Name

14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

CAS Registry Number

Not Available

SMILES

CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C

InChI Identifier

InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3

InChI Key

VWAUPFMBXBWEQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-oxosteroid
Hydroxysteroid
17-hydroxysteroid
Oxosteroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
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	3.74	ALOGPS
logP	3.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	18.9	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.46 m³·mol⁻¹	ChemAxon
Polarizability	36.2 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]-	212.371	30932474
DeepCCS	[M+Na]+	187.598	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	184.0	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.78 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9847 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1	C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	2922.9	Semi standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1	C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	2853.4	Standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1	C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	3247.8	Standard polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2	C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	2899.4	Semi standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2	C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	2817.9	Standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2	C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	3347.8	Standard polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1	C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	2955.3	Semi standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1	C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	2910.5	Standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1	C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	3304.3	Standard polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1	C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	3178.3	Semi standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1	C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	3139.6	Standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1	C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	3387.7	Standard polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2	C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3147.8	Semi standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2	C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3079.7	Standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2	C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3509.6	Standard polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1	C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3451.5	Semi standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1	C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3434.2	Standard non polar	33892256
(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1	C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3506.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-007p-1190000000-0726e0cfff124f4e42dc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 10V, Positive-QTOF	splash10-03di-0039000000-a14037a945882f81ea8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 20V, Positive-QTOF	splash10-01vk-0591000000-d62aca36453e3636f30c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 40V, Positive-QTOF	splash10-0arr-6490000000-41dc5fa937d027077d04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 10V, Negative-QTOF	splash10-0a4i-0009000000-d834b990dbff0e00d266	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 20V, Negative-QTOF	splash10-0a4i-0019000000-67613c34118bd7138c57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 40V, Negative-QTOF	splash10-0zfu-0091000000-d31a3f4fe14a3725a1fd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13324

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 (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (HMDB0242299)

MOL for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

3D MOL for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

3D SDF for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

3D-SDF for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

PDB for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

3D PDB for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

SMILES for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

INCHI for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

Structure for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

3D Structure for HMDB0242299 ((17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra