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Showing metabocard for Megazol (HMDB0254411)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:41:33 UTC
Update Date2021-09-26 23:08:23 UTC
HMDB IDHMDB0254411
Secondary Accession NumbersNone
Metabolite Identification
Common NameMegazol
DescriptionMegazol 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 Megazol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Megazol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Megazol 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254411 (Megazol)

  Mrv1652309112115422D          

 15 16  0  0  0  0            999 V2000
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -1.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.7872    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
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3D MOL for HMDB0254411 (Megazol)

HMDB0254411
     RDKit          3D
Megazol
 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.9039   -1.0906   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.3220   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -0.2206    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8268   -0.2493 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5451   -1.5245   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -0.6549    0.3010 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5185    0.5684    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    0.9352    1.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.3796    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    0.5409    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    1.2473    1.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.3050    1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.6699    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    0.6459   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.0364   -0.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.8362   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.7268   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.1643   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.8249    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    1.5146   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -0.2288   -0.5132 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
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  9  2  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
 14 20  1  0
 14 21  1  0
M  CHG  2   4   1   6  -1
M  END
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3D SDF for HMDB0254411 (Megazol)

  Mrv1652309112115422D          

 15 16  0  0  0  0            999 V2000
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -1.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.7872    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0254411

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=NC=C1[N+]([O-])=O)C1=NN=C(N)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)

> <INCHI_KEY>
VDZZTXBMKRQEPO-UHFFFAOYSA-N

> <FORMULA>
C6H6N6O2S

> <MOLECULAR_WEIGHT>
226.21

> <EXACT_MASS>
226.027294631

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.15229155952351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.14041232733333342

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.2141976691283

> <JCHEM_PKA_STRONGEST_BASIC>
0.13479919009018504

> <JCHEM_POLAR_SURFACE_AREA>
112.76000000000002

> <JCHEM_REFRACTIVITY>
74.05519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254411 (Megazol)

HMDB0254411
     RDKit          3D
Megazol
 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.9039   -1.0906   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.3220   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -0.2206    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8268   -0.2493 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5451   -1.5245   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -0.6549    0.3010 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5185    0.5684    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    0.9352    1.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.3796    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    0.5409    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    1.2473    1.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.3050    1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.6699    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    0.6459   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.0364   -0.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.8362   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.7268   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.1643   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.8249    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    1.5146   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -0.2288   -0.5132 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
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  9  2  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
 14 20  1  0
 14 21  1  0
M  CHG  2   4   1   6  -1
M  END
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PDB for HMDB0254411 (Megazol)

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       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.345  -1.876   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.575  -4.246   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.365  -2.306   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.611  -3.211   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -2.857  -2.306   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.381  -0.841   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.841  -0.841   0.000  0.00  0.00           S+0
HETATM   12  N   UNK     0      -3.286   0.405   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.056  -2.306   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       5.376  -0.799   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.200  -3.336   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10                                                            
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0254411 (Megazol)

COMPND    HMDB0254411
HETATM    1  C1  UNL     1      -0.904  -1.091  -1.337  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.266  -0.322  -0.131  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.533  -0.221   0.329  1.00  0.00           C  
HETATM    4  N2  UNL     1      -3.669  -0.827  -0.249  1.00  0.00           N1+
HETATM    5  O1  UNL     1      -3.545  -1.524  -1.259  1.00  0.00           O  
HETATM    6  O2  UNL     1      -4.926  -0.655   0.301  1.00  0.00           O1-
HETATM    7  C3  UNL     1      -2.519   0.568   1.460  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.255   0.935   1.676  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.496   0.380   0.689  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.961   0.541   0.570  1.00  0.00           C  
HETATM   11  N4  UNL     1       1.738   1.247   1.401  1.00  0.00           N  
HETATM   12  N5  UNL     1       2.981   1.305   1.190  1.00  0.00           N  
HETATM   13  C6  UNL     1       3.511   0.670   0.153  1.00  0.00           C  
HETATM   14  N6  UNL     1       4.895   0.646  -0.208  1.00  0.00           N  
HETATM   15  S1  UNL     1       2.116  -0.036  -0.533  1.00  0.00           S  
HETATM   16  H1  UNL     1       0.103  -0.836  -1.664  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.585  -0.727  -2.163  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.038  -2.164  -1.186  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.413   0.825   2.050  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.480   1.515  -0.177  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.366  -0.229  -0.513  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    9
CONECT    3    4    7    7
CONECT    4    5    5    6
CONECT    7    8   19
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   20   21
END
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SMILES for HMDB0254411 (Megazol)

CN1C(=NC=C1[N+]([O-])=O)C1=NN=C(N)S1
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INCHI for HMDB0254411 (Megazol)

InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-5-(1-methyl-5-nitro-2-imidazolyl)-1,3,4- thiadiazoleHMDB
Chemical FormulaC6H6N6O2S
Average Molecular Weight226.21
Monoisotopic Molecular Weight226.027294631
IUPAC Name5-(1-methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine
Traditional Name5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
CAS Registry NumberNot Available
SMILES
CN1C(=NC=C1[N+]([O-])=O)C1=NN=C(N)S1
InChI Identifier
InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)
InChI KeyVDZZTXBMKRQEPO-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentNitroimidazoles
Alternative Parents
Substituents
  • 1,2,5-trisubstituted-imidazole
  • Nitroaromatic compound
  • Nitroimidazole
  • Trisubstituted imidazole
  • 2-amino-5-substituted-1,3,4-thiadiazole
  • 2-amino-1,3,4-thiadiazole
  • N-substituted imidazole
  • Thiadiazole
  • Heteroaromatic compound
  • Organic nitro compound
  • C-nitro compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Megazol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-2910000000-c2c262b5f5212da87c2e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Megazol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27598
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMegazol
METLIN IDNot Available
PubChem Compound29698
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]