Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:30:56 UTC

Update Date

2021-09-26 22:57:15 UTC

HMDB ID

HMDB0247510

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enoximone sulfoxide

Description

Enoximone sulfoxide, also known as MDL 17043 sulfoxide, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Enoximone sulfoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enoximone sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enoximone sulfoxide 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

HMDB0247510
     RDKit          3D
Enoximone sulfoxide
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.8555   -2.1533   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.7122   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.2455   -0.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    1.4236   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    2.5190   -0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    1.2047    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.1221    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -0.7842    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.8843    1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -0.2790    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.5968   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.1008   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.7115    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.3592    0.1675 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3928    0.3400   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.4778    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.1655    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -0.6560    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -2.7168    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -2.3047    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.5413   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.0777   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.9572    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.8846   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.7842   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1343   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.9372   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -0.5985   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.4806    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.3557    2.3033 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  2  0
  7  2  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
M  END

  Mrv1652309112102312D          

 18 19  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -3.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247510

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(NC(=O)N1)C(=O)C1=CC=C(C=C1)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(6-4-8)18(2)17/h3-6H,1-2H3,(H2,13,14,16)

> <INCHI_KEY>
XHRYEIRXTWSXAE-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3S

> <MOLECULAR_WEIGHT>
264.3

> <EXACT_MASS>
264.056863428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.810529299854416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methanesulfinylbenzoyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.05052228399999953

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.427020927702078

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681027826001143

> <JCHEM_PKA_STRONGEST_BASIC>
-7.672811567284882

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
71.64770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methanesulfinylbenzoyl)-5-methyl-1,3-dihydroimidazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247510
     RDKit          3D
Enoximone sulfoxide
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.8555   -2.1533   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.7122   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.2455   -0.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    1.4236   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    2.5190   -0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    1.2047    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.1221    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -0.7842    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.8843    1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -0.2790    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.5968   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.1008   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.7115    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.3592    0.1675 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3928    0.3400   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.4778    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.1655    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -0.6560    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -2.7168    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -2.3047    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.5413   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.0777   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.9572    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.8846   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.7842   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1343   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.9372   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -0.5985   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.4806    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.3557    2.3033 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  2  0
  7  2  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  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       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.572  -4.795   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.556  -3.330   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.833  -1.348   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      11.090  -6.976   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      12.555  -6.500   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.770  -8.482   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2                                                       
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0247510
HETATM    1  C1  UNL     1      -3.855  -2.153  -0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.529  -0.712  -0.215  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.402   0.246  -0.644  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.771   1.424  -0.478  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.331   2.519  -0.792  1.00  0.00           O  
HETATM    6  N2  UNL     1      -2.558   1.205   0.034  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.364  -0.122   0.214  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.184  -0.784   0.760  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.296  -1.884   1.409  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.174  -0.279   0.622  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.502   0.597  -0.383  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.801   1.101  -0.527  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.791   0.712   0.360  1.00  0.00           C  
HETATM   14  S1  UNL     1       4.440   1.359   0.168  1.00  0.00           S  
HETATM   15  C10 UNL     1       5.393   0.340  -0.968  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.098   1.478   1.511  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.450  -0.165   1.361  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.170  -0.656   1.497  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.172  -2.717   0.394  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.888  -2.305   0.181  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.892  -2.541  -1.289  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.362   0.078  -1.021  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.875   1.957   0.269  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.277   0.885  -1.081  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.037   1.784  -1.316  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.775   0.134  -1.884  1.00  0.00           H  
HETATM   27  H9  UNL     1       6.256   0.937  -1.316  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.748  -0.599  -0.502  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.200  -0.481   2.062  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.920  -1.356   2.303  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    7    7
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7   23
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   17
CONECT   14   15   16   16
CONECT   15   26   27   28
CONECT   17   18   18   29
CONECT   18   30
END

HMDB0247510
     RDKit          3D
Enoximone sulfoxide
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.8555   -2.1533   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.7122   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.2455   -0.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    1.4236   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    2.5190   -0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    1.2047    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.1221    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -0.7842    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.8843    1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -0.2790    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.5968   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.1008   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.7115    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.3592    0.1675 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3928    0.3400   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.4778    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.1655    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -0.6560    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -2.7168    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -2.3047    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.5413   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.0777   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.9572    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.8846   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.7842   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1343   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.9372   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -0.5985   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.4806    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.3557    2.3033 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  2  0
  7  2  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Enoximone sulphoxide	Generator
MDL 17043 Sulfoxide	HMDB

Chemical Formula

C₁₂H₁₂N₂O₃S

Average Molecular Weight

264.3

Monoisotopic Molecular Weight

264.056863428

IUPAC Name

4-(4-methanesulfinylbenzoyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

Traditional Name

4-(4-methanesulfinylbenzoyl)-5-methyl-1,3-dihydroimidazol-2-one

CAS Registry Number

Not Available

SMILES

CC1=C(NC(=O)N1)C(=O)C1=CC=C(C=C1)S(C)=O

InChI Identifier

InChI=1S/C12H12N2O3S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(6-4-8)18(2)17/h3-6H,1-2H3,(H2,13,14,16)

InChI Key

XHRYEIRXTWSXAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Phenyl sulfoxide
Benzoyl
Imidazole-4-carbonyl group
Monocyclic benzene moiety
Benzenoid
Azole
Imidazole
Vinylogous amide
Heteroaromatic compound
Urea
Sulfoxide
Sulfinyl compound
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
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	0.77	ALOGPS
logP	-0.051	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.65 m³·mol⁻¹	ChemAxon
Polarizability	26.81 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]+	157.156	30932474
DeepCCS	[M-H]-	154.798	30932474
DeepCCS	[M-2H]-	187.684	30932474
DeepCCS	[M+Na]+	163.249	30932474
AllCCS	[M+H]+	159.1	32859911
AllCCS	[M+H-H2O]+	155.3	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	159.6	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enoximone sulfoxide	CC1=C(NC(=O)N1)C(=O)C1=CC=C(C=C1)S(C)=O	3599.0	Standard polar	33892256
Enoximone sulfoxide	CC1=C(NC(=O)N1)C(=O)C1=CC=C(C=C1)S(C)=O	2357.3	Standard non polar	33892256
Enoximone sulfoxide	CC1=C(NC(=O)N1)C(=O)C1=CC=C(C=C1)S(C)=O	2861.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enoximone sulfoxide,1TMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C)C(=O)[NH]1	2592.3	Semi standard non polar	33892256
Enoximone sulfoxide,1TMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C)C(=O)[NH]1	2569.9	Standard non polar	33892256
Enoximone sulfoxide,1TMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C)C(=O)[NH]1	3008.5	Standard polar	33892256
Enoximone sulfoxide,1TMS,isomer #2	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)[NH]C(=O)N1[Si](C)(C)C	2619.1	Semi standard non polar	33892256
Enoximone sulfoxide,1TMS,isomer #2	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)[NH]C(=O)N1[Si](C)(C)C	2643.1	Standard non polar	33892256
Enoximone sulfoxide,1TMS,isomer #2	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)[NH]C(=O)N1[Si](C)(C)C	3067.6	Standard polar	33892256
Enoximone sulfoxide,2TMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2675.5	Semi standard non polar	33892256
Enoximone sulfoxide,2TMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2723.9	Standard non polar	33892256
Enoximone sulfoxide,2TMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2803.6	Standard polar	33892256
Enoximone sulfoxide,1TBDMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	2794.3	Semi standard non polar	33892256
Enoximone sulfoxide,1TBDMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	2788.0	Standard non polar	33892256
Enoximone sulfoxide,1TBDMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	3049.1	Standard polar	33892256
Enoximone sulfoxide,1TBDMS,isomer #2	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2842.1	Semi standard non polar	33892256
Enoximone sulfoxide,1TBDMS,isomer #2	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2875.2	Standard non polar	33892256
Enoximone sulfoxide,1TBDMS,isomer #2	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	3100.2	Standard polar	33892256
Enoximone sulfoxide,2TBDMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3044.7	Semi standard non polar	33892256
Enoximone sulfoxide,2TBDMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3196.9	Standard non polar	33892256
Enoximone sulfoxide,2TBDMS,isomer #1	CC1=C(C(=O)C2=CC=C(S(C)=O)C=C2)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2975.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enoximone sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-3950000000-6d5c8f9ab4de3001fd1d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enoximone sulfoxide 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 - Enoximone sulfoxide 10V, Positive-QTOF	splash10-014j-0090000000-d4327c43d6df7b2169d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoximone sulfoxide 20V, Positive-QTOF	splash10-0002-0190000000-4736a6d15767ec681c28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoximone sulfoxide 40V, Positive-QTOF	splash10-0002-3910000000-71a102a3871f580e7311	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoximone sulfoxide 10V, Negative-QTOF	splash10-03di-0090000000-d3656124aded5be2ef4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoximone sulfoxide 20V, Negative-QTOF	splash10-03xu-4960000000-a0d04375bebf390e4eba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoximone sulfoxide 40V, Negative-QTOF	splash10-0006-9500000000-fa40d5fbe8bef2ef39dc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

139413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158474

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 Enoximone sulfoxide (HMDB0247510)

MOL for HMDB0247510 (Enoximone sulfoxide)

3D MOL for HMDB0247510 (Enoximone sulfoxide)

3D SDF for HMDB0247510 (Enoximone sulfoxide)

3D-SDF for HMDB0247510 (Enoximone sulfoxide)

PDB for HMDB0247510 (Enoximone sulfoxide)

3D PDB for HMDB0247510 (Enoximone sulfoxide)

SMILES for HMDB0247510 (Enoximone sulfoxide)

INCHI for HMDB0247510 (Enoximone sulfoxide)

Structure for HMDB0247510 (Enoximone sulfoxide)

3D Structure for HMDB0247510 (Enoximone sulfoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra