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Showing metabocard for 6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide (HMDB0249400)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:54:42 UTC
Update Date2021-09-26 23:00:14 UTC
HMDB IDHMDB0249400
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide
Description6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide, also known as 6-MTPC, belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide. Based on a literature review very few articles have been published on 6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methyl-n-tetrazol-5-yl-2-pyridinecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide 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 HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

  Mrv1652309112105542D          

 15 16  0  0  0  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 11 15  1  0  0  0  0
M  END
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3D MOL for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

HMDB0249400
     RDKit          3D
6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.8379    1.2554    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.2294    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -0.6878    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -1.6178   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.5772   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.6466   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.6421   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.4892   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.3018    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.2619   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    1.4783   -0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    1.9315   -0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    1.0943    0.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.1171    0.9289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    0.2463    0.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.2857    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.2663    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.0416    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.6306    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -2.3479   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -2.3050   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.0039    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.5695   -0.9571 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 15  2  1  0
 14 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

  Mrv1652309112105542D          

 15 16  0  0  0  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249400

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C(=O)NC1N=NN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4,8H,1H3,(H,10,15)

> <INCHI_KEY>
VBNJFJMZDMJMLS-UHFFFAOYSA-N

> <FORMULA>
C8H8N6O

> <MOLECULAR_WEIGHT>
204.193

> <EXACT_MASS>
204.075958902

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00761819982742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-N-(5H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.6136705600000001

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.056499787223313

> <JCHEM_PKA_STRONGEST_BASIC>
1.761215141922454

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
54.618399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-N-(5H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

HMDB0249400
     RDKit          3D
6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.8379    1.2554    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.2294    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -0.6878    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -1.6178   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.5772   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.6466   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.6421   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.4892   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.3018    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.2619   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    1.4783   -0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    1.9315   -0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    1.0943    0.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.1171    0.9289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    0.2463    0.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.2857    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.2663    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.0416    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.6306    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -2.3479   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -2.3050   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.0039    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.5695   -0.9571 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 15  2  1  0
 14 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

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       2.468  13.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136  13.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469  12.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  11.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  10.435   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.802  11.205   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.802   8.125   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.469   8.125   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.715   5.680   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       7.239   4.215   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.699   4.215   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.223   5.680   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

COMPND    HMDB0249400
HETATM    1  C1  UNL     1       2.838   1.255   1.719  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.282   0.229   0.779  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.132  -0.688   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.591  -1.618  -0.670  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.214  -1.577  -0.894  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.401  -0.647  -0.286  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.055  -0.642  -0.554  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.555  -1.489  -1.338  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.912   0.302   0.056  1.00  0.00           N  
HETATM   10  C8  UNL     1      -3.322   0.262  -0.240  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.794   1.478  -0.848  1.00  0.00           N  
HETATM   12  N3  UNL     1      -4.720   1.931  -0.130  1.00  0.00           N  
HETATM   13  N4  UNL     1      -4.931   1.094   0.963  1.00  0.00           N  
HETATM   14  N5  UNL     1      -4.137   0.117   0.929  1.00  0.00           N  
HETATM   15  N6  UNL     1       0.958   0.246   0.545  1.00  0.00           N  
HETATM   16  H1  UNL     1       2.690   2.286   1.286  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.270   1.266   2.683  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.898   1.042   1.933  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.186  -0.631   0.432  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.232  -2.348  -1.146  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.765  -2.305  -1.571  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.498   1.004   0.705  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.534  -0.569  -0.957  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   15   15
CONECT    7    8    8    9
CONECT    9   10   22
CONECT   10   11   14   23
CONECT   11   12   12
CONECT   12   13
CONECT   13   14   14
END
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SMILES for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

CC1=CC=CC(=N1)C(=O)NC1N=NN=N1
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INCHI for HMDB0249400 (6-Methyl-N-tetrazol-5-yl-2-pyridinecarboxamide)

InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4,8H,1H3,(H,10,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Methyl-N-(5H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboximidateHMDB
6-MTPCHMDB
6-Methyl-N-(1H-tetrazol-5-yl)-2-pyridinecarboxamideHMDB
Chemical FormulaC8H8N6O
Average Molecular Weight204.193
Monoisotopic Molecular Weight204.075958902
IUPAC Name6-methyl-N-(5H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Traditional Name6-methyl-N-(5H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(=N1)C(=O)NC1N=NN=N1
InChI Identifier
InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4,8H,1H3,(H,10,15)
InChI KeyVBNJFJMZDMJMLS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxamides
Alternative Parents
Substituents
  • Pyridinecarboxamide
  • 2-heteroaryl carboxamide
  • Methylpyridine
  • Heteroaromatic compound
  • Carboxamide group
  • Ortho amide
  • Orthocarboxylic acid derivative
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • 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
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 ID49651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54982
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 ]