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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:17:04 UTC

Update Date

2021-09-26 23:09:07 UTC

HMDB ID

HMDB0254828

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mofebutazone

Description

Mofebutazone, also known as monazone or 2 FDBP, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Mofebutazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mofebutazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mofebutazone 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

HMDB0254828
     RDKit          3D
Mofebutazone
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.2857    1.3623   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.4936   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.0917   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.7348    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.2686    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.2374    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.8385    1.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.6885    0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.0009    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.1824   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.8651   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    1.3582   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.1790    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.5080    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.8949   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -2.2499    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.4394   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    1.6223   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.3045   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.7996   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.9939    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.4356   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.4323   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.9948   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.6153    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.1257    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.7791    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.1618   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    1.0309   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    1.8823   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    1.5540    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.3550    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -3.3518   -0.8684 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16  5  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv1572004191603562D          

 17 18  0  0  0  0            999 V2000
    5.3309    3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254828

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1C(O)=NN(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)

> <INCHI_KEY>
REOJLIXKJWXUGB-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2

> <MOLECULAR_WEIGHT>
232.283

> <EXACT_MASS>
232.121177763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.16939745342456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-3-hydroxy-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
3.0737673783333332

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.205337590458452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8265613832684684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.102810965146553

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
64.60570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254828
     RDKit          3D
Mofebutazone
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.2857    1.3623   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.4936   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.0917   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.7348    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.2686    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.2374    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.8385    1.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.6885    0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.0009    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.1824   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.8651   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    1.3582   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.1790    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.5080    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.8949   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -2.2499    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.4394   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    1.6223   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.3045   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.7996   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.9939    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.4356   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.4323   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.9948   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.6153    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.1257    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.7791    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.1618   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    1.0309   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    1.8823   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    1.5540    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.3550    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -3.3518   -0.8684 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16  5  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       9.951   7.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.631   5.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.166   5.352   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650  -1.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.846   3.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.890   3.370   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.366   1.905   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       5.136   5.815   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.811   0.659   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    3   11                                                       
CONECT   10    7    8   15                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   14   16                                                  
CONECT   13   11   15   17                                                  
CONECT   14   12   15                                                       
CONECT   15   10   13   14                                                  
CONECT   16   12                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0254828
HETATM    1  C1  UNL     1       4.286   1.362  -1.139  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.835   0.494  -0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.357   0.092  -0.141  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.067  -0.735   1.051  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.712  -1.269   1.241  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.352  -0.237   1.330  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.410   0.839   1.990  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.398  -0.689   0.481  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.625  -0.001   0.275  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.049   0.182  -1.016  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.240   0.865  -1.282  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.994   1.358  -0.230  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.582   1.179   1.067  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.414   0.508   1.277  1.00  0.00           C  
HETATM   15  N2  UNL     1      -0.979  -1.895  -0.080  1.00  0.00           N  
HETATM   16  C13 UNL     1       0.189  -2.250   0.315  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.751  -3.439  -0.161  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.368   1.622  -0.929  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.693   2.304  -1.170  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.278   0.800  -2.086  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.001   0.994   0.974  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.474  -0.436  -0.004  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.302  -0.432  -1.115  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.753   0.995  -0.178  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.778  -1.615   1.079  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.355  -0.126   1.950  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.656  -1.779   2.275  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.534  -0.162  -1.897  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.610   1.031  -2.275  1.00  0.00           H  
HETATM   30  H13 UNL     1      -5.911   1.882  -0.413  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.159   1.554   1.892  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.065   0.355   2.291  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.470  -3.352  -0.868  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   16   27
CONECT    6    7    7    8
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   32
CONECT   15   16   16
CONECT   16   17
CONECT   17   33
END

HMDB0254828
     RDKit          3D
Mofebutazone
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.2857    1.3623   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.4936   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.0917   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.7348    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.2686    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.2374    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.8385    1.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.6885    0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.0009    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.1824   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.8651   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    1.3582   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.1790    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.5080    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.8949   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -2.2499    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.4394   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    1.6223   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.3045   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.7996   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.9939    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.4356   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.4323   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.9948   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.6153    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.1257    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.7791    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.1618   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    1.0309   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    1.8823   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    1.5540    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.3550    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -3.3518   -0.8684 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16  5  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-4-butyl-3,5-pyrazolidinedione	ChEBI
2 FDBP	ChEBI
2-Phenyl-3,5-dihydroxy-4-butylpyrazolidine	ChEBI
4-Butyl-1-phenyl-3,5-dioxopyrazolidine	ChEBI
4-Butyl-1-phenyl-3,5-pyrazolidinedione	ChEBI
Mofebutazona	ChEBI
Mofebutazonum	ChEBI
Monazone	ChEBI
Monophenylbutazone	ChEBI
Mophebutazone	ChEBI
Nabumetone	ChEBI
Mofebutazone	MeSH
Mofesal N	MeSH
Monophenylbutazone, sodium salt	MeSH
1-Phenyl-4-N-butyl-3,5-dioxopyrazolidine	MeSH

Chemical Formula

C₁₃H₁₆N₂O₂

Average Molecular Weight

232.283

Monoisotopic Molecular Weight

232.121177763

IUPAC Name

4-butyl-3-hydroxy-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

Traditional Name

mozol

CAS Registry Number

Not Available

SMILES

CCCCC1C(O)=NN(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)

InChI Key

REOJLIXKJWXUGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Pyrazolidinone
1,3-dicarbonyl compound
Pyrazolidine
Carboxylic acid hydrazide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazolidines (CHEBI:76252 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	3.07	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.61 m³·mol⁻¹	ChemAxon
Polarizability	25.17 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
DeepCCS	[M+H]+	161.252	30932474
DeepCCS	[M-H]-	158.894	30932474
DeepCCS	[M-2H]-	191.78	30932474
DeepCCS	[M+Na]+	167.345	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	157.6	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mofebutazone	CCCCC1C(O)=NN(C1=O)C1=CC=CC=C1	3122.6	Standard polar	33892256
Mofebutazone	CCCCC1C(O)=NN(C1=O)C1=CC=CC=C1	2074.5	Standard non polar	33892256
Mofebutazone	CCCCC1C(O)=NN(C1=O)C1=CC=CC=C1	1998.1	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 - Mofebutazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kbf-9550000000-ac601c69eb5b7fe709f7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mofebutazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mofebutazone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mofebutazone GC-MS (TBDMS_1_1) - 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 - Mofebutazone 10V, Positive-QTOF	splash10-001i-1290000000-87f846d1fede9337231a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 20V, Positive-QTOF	splash10-030u-9840000000-30fd58f270c54b5ded3c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 40V, Positive-QTOF	splash10-00kf-9100000000-f51ae44c4883c3bd565e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 10V, Negative-QTOF	splash10-001i-0190000000-8d1836f3268ad95190b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 20V, Negative-QTOF	splash10-01ox-9650000000-765dd1df8cb22f0cb6ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 40V, Negative-QTOF	splash10-00kf-9400000000-ec885019f1617d304406	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 10V, Positive-QTOF	splash10-001i-0090000000-81d7d770f98dde50e824	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 20V, Positive-QTOF	splash10-001l-2980000000-4277ecf30deadba3cfc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 40V, Positive-QTOF	splash10-00ou-9100000000-11a985e2e79d8cd23b51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 10V, Negative-QTOF	splash10-001i-0090000000-662f7b5a22c8f359e512	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 20V, Negative-QTOF	splash10-001i-2490000000-d741bf936a3392a5d68d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofebutazone 40V, Negative-QTOF	splash10-0006-9410000000-e68f7067e09669cdb019	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

DB13629

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mofebutazone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76252

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 Mofebutazone (HMDB0254828)

MOL for HMDB0254828 (Mofebutazone)

3D MOL for HMDB0254828 (Mofebutazone)

3D SDF for HMDB0254828 (Mofebutazone)

3D-SDF for HMDB0254828 (Mofebutazone)

PDB for HMDB0254828 (Mofebutazone)

3D PDB for HMDB0254828 (Mofebutazone)

SMILES for HMDB0254828 (Mofebutazone)

INCHI for HMDB0254828 (Mofebutazone)

Structure for HMDB0254828 (Mofebutazone)

3D Structure for HMDB0254828 (Mofebutazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra