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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:37:24 UTC

Update Date

2021-09-26 23:04:15 UTC

HMDB ID

HMDB0251955

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estetrol

Description

Estetrol 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 a significant number of articles have been published on Estetrol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estetrol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estetrol 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

HMDB0251955
     RDKit          3D
Estetrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8860    0.7057   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.7248   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.9526    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.6801    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.5314   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.4360   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.5597   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.4905   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.3508    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.3459    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7611    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.7057    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.9233    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -1.4609    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.7592   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.4661    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.5591    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -2.1163   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.8398    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.2422   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    0.6538    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.3671    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.6515   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4446    1.5115    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    2.5988    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.7096   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.5084   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    2.3734   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -0.4730    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.6657    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -2.6143    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.4299   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.7233    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -2.3158    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -1.4756   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -0.2567    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.3167    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.0136   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.0173    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -1.8876   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.0520   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    2.3011    0.9450 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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  6  7  2  0
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 12  6  1  0
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 18 42  1  0
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 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

  Mrv1533004161503362D          

 22 25  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
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  6 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251955

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(O)=CC=C34)C1C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3

> <INCHI_KEY>
AJIPIJNNOJSSQC-UHFFFAOYSA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.386

> <EXACT_MASS>
304.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56342373334378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.6736478443333342

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.01549557144785

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325740568813963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30181126610686

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
82.55070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251955
     RDKit          3D
Estetrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8860    0.7057   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.7248   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.9526    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.6801    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.5314   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.4360   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.5597   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.4905   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.3508    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.3459    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7611    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.7057    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.9233    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -1.4609    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.7592   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.4661    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.5591    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -2.1163   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.8398    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.2422   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    0.6538    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.3671    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.6515   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    0.7315   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -0.2007   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    2.7804   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.2076    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.5115    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    2.5988    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5511    2.5084   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    2.3734   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4451   -0.2567    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.3167    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.0136   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.0173    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -1.8876   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.0520   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    2.3011    0.9450 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  7  2  0
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  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
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 19 20  1  0
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 21 22  1  0
 16  2  1  0
 21  2  1  0
 15  5  1  0
 12  6  1  0
  1 23  1  0
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  1 25  1  0
  3 26  1  0
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  4 28  1  0
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 13 35  1  0
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 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9                                                  
CONECT   16    6    2   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0251955
HETATM    1  C1  UNL     1      -1.886   0.706  -1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.948   0.725  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.246   1.953   0.165  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.233   1.680   0.421  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.745   0.531  -0.382  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.215   0.436  -0.192  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.959   1.560  -0.461  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.341   1.490  -0.290  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.983   0.351   0.135  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.382   0.346   0.288  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.225  -0.761   0.399  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.862  -0.706   0.233  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.062  -1.923   0.520  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.738  -1.461   1.084  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.020  -0.759  -0.081  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.375  -0.466   0.326  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.370  -1.559   0.055  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.257  -2.116  -1.195  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.694  -0.840   0.257  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.642  -1.242  -0.674  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.391   0.654   0.087  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.647   1.367   1.228  1.00  0.00           O  
HETATM   23  H1  UNL     1      -1.434   1.652  -2.267  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.935   0.732  -2.268  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.440  -0.201  -2.289  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.398   2.780  -0.536  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.734   2.208   1.133  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.445   1.511   1.478  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.763   2.599   0.111  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.620   0.710  -1.488  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.551   2.508  -0.804  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.927   2.373  -0.501  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.855  -0.473   0.595  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.715  -1.666   0.733  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.577  -2.614   1.214  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.908  -2.430  -0.468  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.944  -0.723   1.866  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.124  -2.316   1.419  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.035  -1.476  -0.916  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.445  -0.257   1.434  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.294  -2.317   0.869  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.802  -3.014  -1.130  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.091  -1.017   1.280  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.292  -1.888  -0.266  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.022   1.052  -0.741  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.889   2.301   0.945  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   16   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   15   30
CONECT    6    7    7   12
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   11
CONECT   10   33
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   17   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
END

HMDB0251955
     RDKit          3D
Estetrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8860    0.7057   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.7248   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.9526    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.6801    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.5314   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.4360   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.5597   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.4905   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.3508    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.3459    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7611    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.7057    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.9233    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -1.4609    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.7592   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.4661    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.5591    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -2.1163   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.8398    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.2422   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    0.6538    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.3671    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.6515   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    0.7315   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -0.2007   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    2.7804   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.2076    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.5115    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    2.5988    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.7096   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.5084   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    2.3734   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -0.4730    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.6657    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -2.6143    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.4299   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.7233    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -2.3158    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -1.4756   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -0.2567    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.3167    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.0136   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.0173    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -1.8876   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.0520   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    2.3011    0.9450 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16  2  1  0
 21  2  1  0
 15  5  1  0
 12  6  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
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₄

Average Molecular Weight

304.386

Monoisotopic Molecular Weight

304.167459253

IUPAC Name

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol

Traditional Name

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(O)=CC=C34)C1C(O)C(O)C2O

InChI Identifier

InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3

InChI Key

AJIPIJNNOJSSQC-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-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
17-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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 (HMDB: HMDB0251955)

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	1.37	ALOGPS
logP	1.67	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.55 m³·mol⁻¹	ChemAxon
Polarizability	33.56 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]-	206.066	30932474
DeepCCS	[M+Na]+	181.628	30932474
AllCCS	[M+H]+	175.3	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	174.6	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	174.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estetrol	CC12CCC3C(CCC4=CC(O)=CC=C34)C1C(O)C(O)C2O	4002.8	Standard polar	33892256
Estetrol	CC12CCC3C(CCC4=CC(O)=CC=C34)C1C(O)C(O)C2O	2590.3	Standard non polar	33892256
Estetrol	CC12CCC3C(CCC4=CC(O)=CC=C34)C1C(O)C(O)C2O	3104.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-0390000000-8469b4ae8d6153361084	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estetrol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - Estetrol 10V, Positive-QTOF	splash10-0a4i-0019000000-fe3bcdfefc512b4df7ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 20V, Positive-QTOF	splash10-0550-0973000000-7b037b720411161a31ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 40V, Positive-QTOF	splash10-066r-5980000000-28fb4ab5c85328db4a9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 10V, Negative-QTOF	splash10-0udi-0009000000-5baf996b5c11f2e5e56a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 20V, Negative-QTOF	splash10-0udi-0089000000-c3fbdac2778e08d5588a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 40V, Negative-QTOF	splash10-03dl-1191000000-b4de00b4e3eb50ede3d6	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

8170789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estetrol

METLIN ID

Not Available

PubChem Compound

9995208

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 Estetrol (HMDB0251955)

MOL for HMDB0251955 (Estetrol)

3D MOL for HMDB0251955 (Estetrol)

3D SDF for HMDB0251955 (Estetrol)

3D-SDF for HMDB0251955 (Estetrol)

PDB for HMDB0251955 (Estetrol)

3D PDB for HMDB0251955 (Estetrol)

SMILES for HMDB0251955 (Estetrol)

INCHI for HMDB0251955 (Estetrol)

Structure for HMDB0251955 (Estetrol)

3D Structure for HMDB0251955 (Estetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra