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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:49 UTC

Update Date

2021-09-26 23:09:16 UTC

HMDB ID

HMDB0254886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Morinidazole

Description

Morinidazole belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. Based on a literature review a significant number of articles have been published on Morinidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Morinidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Morinidazole 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

HMDB0254886
     RDKit          3D
Morinidazole
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.6903   -1.7056    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.3635   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    0.2876   -0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.4528   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    1.5214   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.6088   -1.1964 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7459    2.6022   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177    3.6700   -1.8944 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4726    0.3958   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.0300    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.7661   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -1.8980   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.2151    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.2830    0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.9833    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.1027    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.5016    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    1.1874   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.5943   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.8599    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.7421    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -2.5344   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    2.2098   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.5816    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9188    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2463   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.6585   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -2.0031   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -1.7544    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.5553    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.6275    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.9600    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.2534    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.3416   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    2.2419    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.4239   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.0197   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9  2  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
M  CHG  2   6   1   8  -1
M  END


  Mrv1652309112116222D          

 19 20  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -0.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -4.4736    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1893   -5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -4.3874    0.0000 O   0  5  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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
HMDB0254886

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3

> <INCHI_KEY>
GAZGHCHCYRSPIV-UHFFFAOYSA-N

> <FORMULA>
C11H18N4O4

> <MOLECULAR_WEIGHT>
270.289

> <EXACT_MASS>
270.132805076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55431506242153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.5993990840000001

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.383694344720979

> <JCHEM_PKA_STRONGEST_BASIC>
6.49949414615124

> <JCHEM_POLAR_SURFACE_AREA>
93.66

> <JCHEM_REFRACTIVITY>
66.98010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methyl-5-nitroimidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254886
     RDKit          3D
Morinidazole
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.6903   -1.7056    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.3635   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    0.2876   -0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.4528   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    1.5214   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.6088   -1.1964 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7459    2.6022   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177    3.6700   -1.8944 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4726    0.3958   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.0300    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.7661   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -1.8980   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.2151    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.2830    0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.9833    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.1027    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.5016    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    1.1874   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.5943   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.8599    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.7421    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -2.5344   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    2.2098   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.5816    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9188    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2463   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.6585   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -2.0031   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -1.7544    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.5553    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.6275    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.9600    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.2534    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.3416   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    2.2419    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.4239   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.0197   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9  2  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
M  CHG  2   6   1   8  -1
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       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.381  -5.640   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.906  -7.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366  -7.105   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.890  -5.640   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.425  -5.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.105  -3.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.640  -3.182   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.320  -1.676   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.145  -1.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.465   0.307   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.320   1.337   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.144   0.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.464  -0.645   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.249  -2.627   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.460  -8.351   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0       4.087  -9.758   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.929  -8.190   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0254886
HETATM    1  C1  UNL     1      -3.690  -1.706   0.537  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.567  -0.363  -0.130  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.554   0.288  -0.759  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.115   1.453  -1.238  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.769   1.521  -0.879  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.927   2.609  -1.196  1.00  0.00           N1+
HETATM    7  O1  UNL     1      -0.746   2.602  -0.842  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.418   3.670  -1.894  1.00  0.00           O1-
HETATM    9  N3  UNL     1      -2.473   0.396  -0.204  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.188   0.030   0.363  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.325  -0.766  -0.622  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.144  -1.898  -0.886  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.901  -1.215   0.091  1.00  0.00           C  
HETATM   14  N4  UNL     1       1.887  -0.283   0.451  1.00  0.00           N  
HETATM   15  C8  UNL     1       2.913  -0.983   1.195  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.874   0.103   1.695  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.556   0.502   0.556  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.723   1.187  -0.287  1.00  0.00           C  
HETATM   19  C11 UNL     1       2.381   0.594  -0.540  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.944  -1.860   1.314  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.704  -1.742   1.040  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.711  -2.534  -0.200  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.653   2.210  -1.790  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.387  -0.582   1.281  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.644   0.919   0.749  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.224  -0.246  -1.553  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.829  -2.658  -0.308  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.388  -2.003  -0.538  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.572  -1.754   1.009  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.472  -1.555   2.026  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.463  -1.627   0.486  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.213   0.960   1.995  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.525  -0.253   2.510  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.306   1.342  -1.247  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.654   2.242   0.124  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.702   1.424  -0.820  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.482  -0.020  -1.489  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10
CONECT   10   11   24   25
CONECT   11   12   13   26
CONECT   12   27
CONECT   13   14   28   29
CONECT   14   15   19
CONECT   15   16   30   31
CONECT   16   17   32   33
CONECT   17   18
CONECT   18   19   34   35
CONECT   19   36   37
END

HMDB0254886
     RDKit          3D
Morinidazole
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.6903   -1.7056    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.3635   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    0.2876   -0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.4528   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    1.5214   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.6088   -1.1964 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7459    2.6022   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177    3.6700   -1.8944 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4726    0.3958   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.0300    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.7661   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -1.8980   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.2151    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.2830    0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.9833    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.1027    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.5016    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    1.1874   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.5943   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.8599    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.7421    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -2.5344   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    2.2098   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.5816    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9188    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2463   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.6585   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -2.0031   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -1.7544    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.5553    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.6275    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.9600    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.2534    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.3416   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    2.2419    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.4239   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.0197   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9  2  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
M  CHG  2   6   1   8  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈N₄O₄

Average Molecular Weight

270.289

Monoisotopic Molecular Weight

270.132805076

IUPAC Name

1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

Traditional Name

1-(2-methyl-5-nitroimidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

CAS Registry Number

Not Available

SMILES

CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O

InChI Identifier

InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3

InChI Key

GAZGHCHCYRSPIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Nitroimidazoles

Alternative Parents

Substituents

1,2,5-trisubstituted-imidazole
Nitroaromatic compound
Nitroimidazole
Trisubstituted imidazole
Morpholine
N-substituted imidazole
Oxazinane
Heteroaromatic compound
1,2-aminoalcohol
C-nitro compound
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Azacycle
Dialkyl ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Allyl-type 1,3-dipolar organic compound
Ether
Organic oxoazanium
Organic salt
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organic zwitterion
Organooxygen compound
Alcohol
Amine
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)

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	-0.31	ALOGPS
logP	-0.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.98 m³·mol⁻¹	ChemAxon
Polarizability	26.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	153.098	30932474
DeepCCS	[M-H]-	149.838	30932474
DeepCCS	[M-2H]-	185.274	30932474
DeepCCS	[M+Na]+	161.514	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morinidazole	CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O	2631.7	Standard polar	33892256
Morinidazole	CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O	2154.2	Standard non polar	33892256
Morinidazole	CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O	2291.0	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 - Morinidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3920000000-e117693574d357e8209a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morinidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morinidazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morinidazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

9819465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11644726

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 Morinidazole (HMDB0254886)

MOL for HMDB0254886 (Morinidazole)

3D MOL for HMDB0254886 (Morinidazole)

3D SDF for HMDB0254886 (Morinidazole)

3D-SDF for HMDB0254886 (Morinidazole)

PDB for HMDB0254886 (Morinidazole)

3D PDB for HMDB0254886 (Morinidazole)

SMILES for HMDB0254886 (Morinidazole)

INCHI for HMDB0254886 (Morinidazole)

Structure for HMDB0254886 (Morinidazole)

3D Structure for HMDB0254886 (Morinidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra