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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:50:39 UTC

Update Date

2021-09-14 15:45:14 UTC

HMDB ID

HMDB0060605

Secondary Accession Numbers

HMDB60605

Metabolite Identification

Common Name

Metyrapol

Description

Metyrapol, also known as metyrapol (mpol), belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Metyrapol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060605
     RDKit          3D
Metyrapol
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5436   -1.7235    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -0.9821   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.0275   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    0.0979   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.4292    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    2.3372    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    1.9490    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.6497   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.2412   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.7376   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.0812   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.0386   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.0964   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.8636   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.5578    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.5337    1.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.2185    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.0693    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -2.5709    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -2.2291    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -1.4721   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -2.7471   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.6200   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.7540    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    3.3900    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    2.6547    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.2683   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.3838   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.1579   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.3796   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    2.6759   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    2.1527    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.0299    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
M  END

  Mrv0541 06151310502D          

 17 18  0  0  0  0            999 V2000
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060605

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10,13,17H,1-2H3

> <INCHI_KEY>
DDFNHFXLQJLFSX-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O

> <MOLECULAR_WEIGHT>
228.2896

> <EXACT_MASS>
228.126263144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.387330974225183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,2-bis(pyridin-3-yl)propan-1-ol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.5864262633333328

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.651098536171741

> <JCHEM_PKA_STRONGEST_BASIC>
5.402498146293115

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
66.4676

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1,2-bis(pyridin-3-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060605
     RDKit          3D
Metyrapol
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5436   -1.7235    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -0.9821   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.0275   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    0.0979   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.4292    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    2.3372    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    1.9490    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.6497   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.2412   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.7376   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.0812   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.0386   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.0964   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.8636   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.5578    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.5337    1.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.2185    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.0693    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -2.5709    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -2.2291    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -1.4721   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -2.7471   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.6200   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.7540    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    3.3900    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    2.6547    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.2683   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.3838   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.1579   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.3796   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    2.6759   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    2.1527    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.0299    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002   3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0060605
HETATM    1  C1  UNL     1      -0.544  -1.724   1.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.562  -0.982  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.229  -2.028  -1.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.538   0.098  -0.023  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.299   1.429   0.169  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.334   2.337   0.255  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.648   1.949   0.152  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.889   0.650  -0.038  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.896  -0.241  -0.124  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.755  -0.738  -0.717  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.311  -2.081  -0.918  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.777   0.039  -0.048  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.366   1.096  -0.738  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.375   1.864  -0.202  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.807   1.558   1.070  1.00  0.00           C  
HETATM   16  N2  UNL     1       3.231   0.534   1.725  1.00  0.00           N  
HETATM   17  C14 UNL     1       2.243  -0.219   1.208  1.00  0.00           C  
HETATM   18  H1  UNL     1      -0.507  -1.069   2.080  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.166  -2.571   1.200  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.553  -2.229   1.280  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.814  -1.472  -1.815  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.827  -2.747  -0.469  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.412  -2.620  -1.513  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.295   1.754   0.251  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.150   3.390   0.408  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.463   2.655   0.226  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.162  -1.268  -0.273  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.592  -0.384  -1.768  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.151  -2.158  -0.446  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.065   1.380  -1.748  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.837   2.676  -0.728  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.614   2.153   1.505  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.834  -1.030   1.834  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   10
CONECT    3   21   22   23
CONECT    4    5    5    9
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9    9
CONECT    9   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   13   17
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   32
CONECT   16   17   17
CONECT   17   33
END

HMDB0060605
     RDKit          3D
Metyrapol
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5436   -1.7235    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -0.9821   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.0275   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    0.0979   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.4292    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    2.3372    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    1.9490    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.6497   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.2412   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.7376   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.0812   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.0386   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.0964   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.8636   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.5578    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.5337    1.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.2185    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.0693    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -2.5709    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -2.2291    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -1.4721   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -2.7471   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.6200   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.7540    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    3.3900    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    2.6547    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.2683   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.3838   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.1579   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.3796   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    2.6759   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    2.1527    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.0299    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Metyrapol (mpol)	HMDB
Metyrapol, 3H-labeled	HMDB
Metyrapol, (-)-isomer	HMDB

Chemical Formula

C₁₄H₁₆N₂O

Average Molecular Weight

228.2896

Monoisotopic Molecular Weight

228.126263144

IUPAC Name

2-methyl-1,2-bis(pyridin-3-yl)propan-1-ol

Traditional Name

2-methyl-1,2-bis(pyridin-3-yl)propan-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C14H16N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10,13,17H,1-2H3

InChI Key

DDFNHFXLQJLFSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Secondary alcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060605)

Organ

Kidney (HMDB: HMDB0060605)
Liver (HMDB: HMDB0060605)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060605)

Cellular substructure

Cytoplasm (HMDB: HMDB0060605)

Source

Endogenous

Endogenous (HMDB: HMDB0060605)

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
Water Solubility	1.88 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.59	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.47 m³·mol⁻¹	ChemAxon
Polarizability	24.39 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	151.591	31661259
DarkChem	[M-H]-	149.435	31661259
DeepCCS	[M+H]+	157.96	30932474
DeepCCS	[M-H]-	155.602	30932474
DeepCCS	[M-2H]-	188.488	30932474
DeepCCS	[M+Na]+	164.053	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	147.8	32859911
AllCCS	[M+NH4]+	156.0	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metyrapol	CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1	2878.8	Standard polar	33892256
Metyrapol	CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1	1934.0	Standard non polar	33892256
Metyrapol	CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1	1946.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metyrapol,1TMS,isomer #1	CC(C)(C1=CC=CN=C1)C(O[Si](C)(C)C)C1=CC=CN=C1	1909.2	Semi standard non polar	33892256
Metyrapol,1TBDMS,isomer #1	CC(C)(C1=CC=CN=C1)C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1	2132.4	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 - Metyrapol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-6920000000-d529e81df6c4b062377e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metyrapol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-3920000000-f97efe2757401a81174f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metyrapol 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 - Metyrapol 10V, Positive-QTOF	splash10-004i-0190000000-e5efd71caca85fb0be64	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 20V, Positive-QTOF	splash10-0kdi-1890000000-796e75bd54638cc68bd5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 40V, Positive-QTOF	splash10-0kh9-6900000000-101649f3939e8e9792b9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 10V, Negative-QTOF	splash10-004i-0190000000-014f809077a9a64be79a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 20V, Negative-QTOF	splash10-004i-3490000000-53e60677ebe476480d39	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 40V, Negative-QTOF	splash10-004i-9710000000-3f64a987e952f8b34f7f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 10V, Positive-QTOF	splash10-01t9-0290000000-39b50ec320206eda6852	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 20V, Positive-QTOF	splash10-01q9-0930000000-ade30636cf8a7d5bed54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 40V, Positive-QTOF	splash10-000x-9500000000-8ea1327ad37c7c137d6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 10V, Negative-QTOF	splash10-004i-0090000000-e76faa5ca665908d6184	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 20V, Negative-QTOF	splash10-004i-2190000000-da2f7483b97ceed70a38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metyrapol 40V, Negative-QTOF	splash10-004i-6970000000-83c3dc982b191f765ca4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161210

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

Not Available

Showing metabocard for Metyrapol (HMDB0060605)

MOL for HMDB0060605 (Metyrapol)

3D MOL for HMDB0060605 (Metyrapol)

3D SDF for HMDB0060605 (Metyrapol)

3D-SDF for HMDB0060605 (Metyrapol)

PDB for HMDB0060605 (Metyrapol)

3D PDB for HMDB0060605 (Metyrapol)

SMILES for HMDB0060605 (Metyrapol)

INCHI for HMDB0060605 (Metyrapol)

Structure for HMDB0060605 (Metyrapol)

3D Structure for HMDB0060605 (Metyrapol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra