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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:18:06 UTC

Update Date

2021-09-26 22:53:32 UTC

HMDB ID

HMDB0245208

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methoxyphenylmetyrapone

Description

2-Methoxyphenylmetyrapone, also known as 2-MPMP, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on 2-Methoxyphenylmetyrapone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxyphenylmetyrapone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxyphenylmetyrapone 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

HMDB0245208
     RDKit          3D
2-Methoxyphenylmetyrapone
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.7732    3.2689    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    2.2294    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.0048   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.8265   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -0.3472   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -1.4091   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.2415   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0641   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.1171   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.2455    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.8788   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.0424   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.2292    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -0.3577    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.2371    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.7088    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.5685    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.0141    0.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -0.4778   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    4.1532    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    2.8408    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.5023   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.6904   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -0.4200   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.3630   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.0919   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.1483   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.9418   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.1079   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.5128    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -2.2710    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -2.9789   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.3441    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.1751    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.9199    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.9349   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  3  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
M  END

  Mrv1652309112100182D          

 19 20  0  0  0  0            999 V2000
    0.8250   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245208

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(=O)C(C)(C)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO2/c1-16(2,12-7-6-10-17-11-12)15(18)13-8-4-5-9-14(13)19-3/h4-11H,1-3H3

> <INCHI_KEY>
PZIVVZVGPMPBHF-UHFFFAOYSA-N

> <FORMULA>
C16H17NO2

> <MOLECULAR_WEIGHT>
255.317

> <EXACT_MASS>
255.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.350072643525444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methoxyphenyl)-2-methyl-2-(pyridin-3-yl)propan-1-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.088890042000001

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.829870351615771

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
74.56450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methoxyphenyl)-2-methyl-2-(pyridin-3-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245208
     RDKit          3D
2-Methoxyphenylmetyrapone
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.7732    3.2689    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    2.2294    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.0048   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.8265   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -0.3472   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -1.4091   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.2415   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0641   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.1171   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.2455    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.8788   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.0424   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.2292    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -0.3577    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.2371    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.7088    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.5685    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.0141    0.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -0.4778   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    4.1532    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    2.8408    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.5023   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.6904   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -0.4200   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.3630   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.0919   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.1483   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.9418   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.1079   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.5128    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -2.2710    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -2.9789   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.3441    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.1751    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.9199    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.9349   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  3  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540  -1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.874  -6.517   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.540  -7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206  -4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0245208
HETATM    1  C1  UNL     1      -2.773   3.269   0.534  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.835   2.229   0.343  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.299   1.005  -0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.624   0.826  -0.496  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.132  -0.347  -1.010  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.288  -1.409  -1.226  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.954  -1.242  -0.913  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.437  -0.064  -0.396  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.035   0.117  -0.057  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.290   1.245   0.436  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.043  -0.879  -0.227  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.299  -1.042  -1.734  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.761  -2.229   0.325  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.291  -0.358   0.407  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.312   0.237   1.650  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.506   0.709   2.208  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.671   0.569   1.491  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.625  -0.014   0.283  1.00  0.00           N  
HETATM   19  C16 UNL     1       3.472  -0.478  -0.273  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.299   4.153   0.961  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.566   2.841   1.217  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.328   3.502  -0.418  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.274   1.690  -0.312  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.185  -0.420  -1.236  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.630  -2.363  -1.631  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.299  -2.092  -1.085  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.920  -0.148  -2.001  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.930  -1.942  -1.837  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.390  -1.108  -2.328  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.638  -2.513   0.993  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.145  -2.271   0.967  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.797  -2.979  -0.475  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.416   0.344   2.216  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.543   1.175   3.175  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.621   0.920   1.884  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.577  -0.935  -1.255  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   14
CONECT   12   27   28   29
CONECT   13   30   31   32
CONECT   14   15   15   19
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19
CONECT   19   36
END

HMDB0245208
     RDKit          3D
2-Methoxyphenylmetyrapone
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.7732    3.2689    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    2.2294    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.0048   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.8265   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -0.3472   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -1.4091   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.2415   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0641   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.1171   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.2455    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.8788   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.0424   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.2292    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -0.3577    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.2371    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.7088    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.5685    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.0141    0.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -0.4778   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    4.1532    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    2.8408    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.5023   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.6904   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -0.4200   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.3630   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.0919   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.1483   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.9418   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.1079   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.5128    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -2.2710    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -2.9789   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.3441    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.1751    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.9199    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.9349   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  3  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Methoxyphenyl)-2-methyl-2-(3-pyridyl)-1-propanone	HMDB
2-MPMP	HMDB

Chemical Formula

C₁₆H₁₇NO₂

Average Molecular Weight

255.317

Monoisotopic Molecular Weight

255.125928791

IUPAC Name

1-(2-methoxyphenyl)-2-methyl-2-(pyridin-3-yl)propan-1-one

Traditional Name

1-(2-methoxyphenyl)-2-methyl-2-(pyridin-3-yl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)C(C)(C)C1=CN=CC=C1

InChI Identifier

InChI=1S/C16H17NO2/c1-16(2,12-7-6-10-17-11-12)15(18)13-8-4-5-9-14(13)19-3/h4-11H,1-3H3

InChI Key

PZIVVZVGPMPBHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Ether
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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 (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	2.96	ALOGPS
logP	3.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.56 m³·mol⁻¹	ChemAxon
Polarizability	27.35 Å³	ChemAxon
Number of Rings	2	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+H]+	166.277	30932474
DeepCCS	[M-H]-	163.919	30932474
DeepCCS	[M-2H]-	196.805	30932474
DeepCCS	[M+Na]+	172.37	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyphenylmetyrapone	COC1=CC=CC=C1C(=O)C(C)(C)C1=CN=CC=C1	2699.0	Standard polar	33892256
2-Methoxyphenylmetyrapone	COC1=CC=CC=C1C(=O)C(C)(C)C1=CN=CC=C1	2036.8	Standard non polar	33892256
2-Methoxyphenylmetyrapone	COC1=CC=CC=C1C(=O)C(C)(C)C1=CN=CC=C1	2001.5	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 - 2-Methoxyphenylmetyrapone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6910000000-d8e89d3b590f073dca41	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyphenylmetyrapone 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 - 2-Methoxyphenylmetyrapone 10V, Positive-QTOF	splash10-0a4i-1490000000-8ce62b573b526812c540	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyphenylmetyrapone 20V, Positive-QTOF	splash10-00du-3910000000-e901fba3310d00c524fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyphenylmetyrapone 40V, Positive-QTOF	splash10-0006-9400000000-2847077afd1256a529e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyphenylmetyrapone 10V, Negative-QTOF	splash10-0udi-0090000000-eec8370f86e09e703814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyphenylmetyrapone 20V, Negative-QTOF	splash10-0gb9-0940000000-23d8bc68461008528392	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyphenylmetyrapone 40V, Negative-QTOF	splash10-004i-9850000000-b48f7da52e8e0c23d01b	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

8190808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10015235

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 2-Methoxyphenylmetyrapone (HMDB0245208)

MOL for HMDB0245208 (2-Methoxyphenylmetyrapone)

3D MOL for HMDB0245208 (2-Methoxyphenylmetyrapone)

3D SDF for HMDB0245208 (2-Methoxyphenylmetyrapone)

3D-SDF for HMDB0245208 (2-Methoxyphenylmetyrapone)

PDB for HMDB0245208 (2-Methoxyphenylmetyrapone)

3D PDB for HMDB0245208 (2-Methoxyphenylmetyrapone)

SMILES for HMDB0245208 (2-Methoxyphenylmetyrapone)

INCHI for HMDB0245208 (2-Methoxyphenylmetyrapone)

Structure for HMDB0245208 (2-Methoxyphenylmetyrapone)

3D Structure for HMDB0245208 (2-Methoxyphenylmetyrapone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra