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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:16:11 UTC

Update Date

2021-09-26 23:15:38 UTC

HMDB ID

HMDB0258615

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulmazole

Description

sulmazole belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on sulmazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulmazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulmazole 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

HMDB0258615
     RDKit          3D
Sulmazole
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.4977   -3.0192   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -1.8181   -0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -0.6351   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.6060   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.5364   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.5411   -1.9145 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.6462    0.1473   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.8932   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.6813   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.6464   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.4884   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.5133    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.6393    0.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.3687    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.0854    1.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.5321    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.2069    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -0.5467    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.0452    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.4281    0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -2.9627   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -3.8337   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.2218   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.5088   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.3066   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.5734    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.0533   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    2.5831   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.5319    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    2.1358    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -0.1743    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -1.5822    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.4123    0.2035 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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11  3  1  0
 20 12  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
M  END


  Mrv1533004241522572D          

 20 22  0  0  0  0            999 V2000
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258615

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)

> <INCHI_KEY>
XMFCOYRWYYXZMY-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O2S

> <MOLECULAR_WEIGHT>
287.34

> <EXACT_MASS>
287.072847845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.189359107709784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.9673497483333333

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.33419441491479

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.551050094390892

> <JCHEM_PKA_STRONGEST_BASIC>
2.5513959953758243

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
90.31080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulmazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258615
     RDKit          3D
Sulmazole
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.4977   -3.0192   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -1.8181   -0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -0.6351   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.6060   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.5364   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.5411   -1.9145 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.6462    0.1473   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.8932   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.6813   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.6464   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.4884   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.5133    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.6393    0.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.3687    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.0854    1.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.5321    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.2069    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -0.5467    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.0452    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.4281    0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -2.9627   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -3.8337   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.2218   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.5088   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.3066   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.5734    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.0533   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    2.5831   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.5319    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    2.1358    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -0.1743    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -1.5822    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.4123    0.2035 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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11  3  1  0
 20 12  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.483   2.698   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -7.333  -1.303   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -8.103   0.031   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0258615
HETATM    1  C1  UNL     1       0.498  -3.019  -1.272  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.016  -1.818  -0.728  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.711  -0.635  -0.704  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.009  -0.606  -1.235  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.771   0.536  -1.237  1.00  0.00           C  
HETATM    6  S1  UNL     1       4.412   0.541  -1.915  1.00  0.00           S  
HETATM    7  C5  UNL     1       5.646   0.147  -0.682  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.648   1.893  -2.543  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.214   1.681  -0.691  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.944   1.646  -0.174  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.156   0.488  -0.166  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.187   0.513   0.398  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.750   1.639   0.948  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.988   1.369   1.387  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.962   2.085   1.994  1.00  0.00           N  
HETATM   16  C11 UNL     1      -5.150   1.532   2.333  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.433   0.207   2.078  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.460  -0.547   1.461  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.245   0.045   1.122  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.124  -0.428   0.522  1.00  0.00           N  
HETATM   21  H1  UNL     1       0.443  -2.963  -2.397  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.187  -3.834  -0.904  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.538  -3.222  -0.965  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.421  -1.509  -1.654  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.524  -0.307  -1.141  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.255  -0.573   0.076  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.972   1.053  -0.114  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.814   2.583  -0.692  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.514   2.532   0.248  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.927   2.136   2.826  1.00  0.00           H  
HETATM   31  H11 UNL     1      -6.400  -0.174   2.373  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.639  -1.582   1.244  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.021  -1.412   0.204  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   24
CONECT    5    6    9    9
CONECT    6    7    8    8
CONECT    7   25   26   27
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16
CONECT   16   17   17   30
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20
CONECT   20   33
END

HMDB0258615
     RDKit          3D
Sulmazole
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.4977   -3.0192   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -1.8181   -0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -0.6351   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.6060   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.5364   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.5411   -1.9145 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.6462    0.1473   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.8932   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.6813   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.6464   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.4884   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.5133    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.6393    0.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.3687    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.0854    1.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.5321    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.2069    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -0.5467    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.0452    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.4281    0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -2.9627   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -3.8337   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.2218   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.5088   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.3066   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.5734    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.0533   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    2.5831   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.5319    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    2.1358    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -0.1743    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -1.5822    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.4123    0.2035 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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11  3  1  0
 20 12  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[2-Methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridine	ChEBI
Sulmazol	ChEBI
Sulmazolum	ChEBI
2-[2-Methoxy-4-(methylsulphinyl)phenyl]-3H-imidazo[4,5-b]pyridine	Generator
2-((2-Methoxy-4-methylsulfinyl)phenyl)-H-imidazo(4,5-b)pyridine	MeSH
AR-L 115 BS	MeSH
AR-L115	MeSH
BW a746c	MeSH
BWA746c	MeSH
Vardax	MeSH
Isomazole	MeSH

Chemical Formula

C₁₄H₁₃N₃O₂S

Average Molecular Weight

287.34

Monoisotopic Molecular Weight

287.072847845

IUPAC Name

2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine

Traditional Name

sulmazole

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)C=CC=N2

InChI Identifier

InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)

InChI Key

XMFCOYRWYYXZMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

2-phenylimidazole
Phenyl sulfoxide
Imidazopyridine
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Sulfoxide
Ether
Azacycle
Sulfinyl compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfoxide (CHEBI:34988 )
imidazopyridine (CHEBI:34988 )

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	1.29	ALOGPS
logP	0.97	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.31 m³·mol⁻¹	ChemAxon
Polarizability	30.19 Å³	ChemAxon
Number of Rings	3	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]+	166.933	30932474
DeepCCS	[M-H]-	164.575	30932474
DeepCCS	[M-2H]-	197.461	30932474
DeepCCS	[M+Na]+	173.026	30932474
AllCCS	[M+H]+	165.7	32859911
AllCCS	[M+H-H2O]+	162.1	32859911
AllCCS	[M+NH4]+	168.9	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	165.7	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	164.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulmazole	COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)C=CC=N2	3682.4	Standard polar	33892256
Sulmazole	COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)C=CC=N2	2744.6	Standard non polar	33892256
Sulmazole	COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)C=CC=N2	3039.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulmazole,1TMS,isomer #1	COC1=CC(S(C)=O)=CC=C1C1=NC2=NC=CC=C2N1[Si](C)(C)C	2859.9	Semi standard non polar	33892256
Sulmazole,1TMS,isomer #1	COC1=CC(S(C)=O)=CC=C1C1=NC2=NC=CC=C2N1[Si](C)(C)C	2875.8	Standard non polar	33892256
Sulmazole,1TMS,isomer #1	COC1=CC(S(C)=O)=CC=C1C1=NC2=NC=CC=C2N1[Si](C)(C)C	3555.2	Standard polar	33892256
Sulmazole,1TBDMS,isomer #1	COC1=CC(S(C)=O)=CC=C1C1=NC2=NC=CC=C2N1[Si](C)(C)C(C)(C)C	3015.3	Semi standard non polar	33892256
Sulmazole,1TBDMS,isomer #1	COC1=CC(S(C)=O)=CC=C1C1=NC2=NC=CC=C2N1[Si](C)(C)C(C)(C)C	3094.7	Standard non polar	33892256
Sulmazole,1TBDMS,isomer #1	COC1=CC(S(C)=O)=CC=C1C1=NC2=NC=CC=C2N1[Si](C)(C)C(C)(C)C	3567.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulmazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-2190000000-bd0f14b490e72d09bd30	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulmazole 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 - Sulmazole 10V, Positive-QTOF	splash10-000i-0090000000-a9af9bfee656c2de8fb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulmazole 20V, Positive-QTOF	splash10-000i-0090000000-f2496583d1dd0c73045b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulmazole 40V, Positive-QTOF	splash10-0fdo-4590000000-c8855730084fd71883b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulmazole 10V, Negative-QTOF	splash10-000i-2090000000-8fb1cb3b14533ce8e0bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulmazole 20V, Negative-QTOF	splash10-01w0-3190000000-a22956a7ed6b44ccb107	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulmazole 40V, Negative-QTOF	splash10-03di-9330000000-06c80c5f8235a492a35b	2016-08-03	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

5160

KEGG Compound ID

C13749

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulmazole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34988

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 Sulmazole (HMDB0258615)

MOL for HMDB0258615 (Sulmazole)

3D MOL for HMDB0258615 (Sulmazole)

3D SDF for HMDB0258615 (Sulmazole)

3D-SDF for HMDB0258615 (Sulmazole)

PDB for HMDB0258615 (Sulmazole)

3D PDB for HMDB0258615 (Sulmazole)

SMILES for HMDB0258615 (Sulmazole)

INCHI for HMDB0258615 (Sulmazole)

Structure for HMDB0258615 (Sulmazole)

3D Structure for HMDB0258615 (Sulmazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra