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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:30:30 UTC

Update Date

2021-09-26 22:57:14 UTC

HMDB ID

HMDB0247503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide

Description

6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 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-(2H-tetrazol-5-yl)pyridine-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methyl-n-(2h-tetrazol-5-yl)pyridine-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 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

  Mrv1652309112102302D          

 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  2  0  0  0  0
 12 13  1  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>
HMDB0247503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C(=O)NC1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4H,1H3,(H2,10,11,12,13,14,15)

> <INCHI_KEY>
UQHAIRDRZJDIBZ-UHFFFAOYSA-N

> <FORMULA>
C8H8N6O

> <MOLECULAR_WEIGHT>
204.193

> <EXACT_MASS>
204.075958902

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.545582571042623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.7029072353333332

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.539949111873117

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.606338883860978

> <JCHEM_PKA_STRONGEST_BASIC>
1.139612456221722

> <JCHEM_POLAR_SURFACE_AREA>
96.45

> <JCHEM_REFRACTIVITY>
55.5512

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₈N₆O

Average Molecular Weight

204.193

Monoisotopic Molecular Weight

204.075958902

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=N1)C(=O)NC1=NNN=N1

InChI Identifier

InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4H,1H3,(H2,10,11,12,13,14,15)

InChI Key

UQHAIRDRZJDIBZ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxamides

Alternative Parents

Substituents

Pyridinecarboxamide
2-heteroaryl carboxamide
Methylpyridine
Azole
Tetrazole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	0.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.55 m³·mol⁻¹	ChemAxon
Polarizability	19.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.779	30932474
DeepCCS	[M-H]-	142.421	30932474
DeepCCS	[M-2H]-	176.735	30932474
DeepCCS	[M+Na]+	151.64	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.6	32859911
AllCCS	[M-H]-	144.0	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	144.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide	CC1=CC=CC(=N1)C(=O)NC1=NNN=N1	2484.7	Standard polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide	CC1=CC=CC(=N1)C(=O)NC1=NNN=N1	2104.9	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide	CC1=CC=CC(=N1)C(=O)NC1=NNN=N1	2197.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TMS,isomer #1	CC1=CC=CC(C(=O)N(C2=N[NH]N=N2)[Si](C)(C)C)=N1	1950.1	Semi standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TMS,isomer #1	CC1=CC=CC(C(=O)N(C2=N[NH]N=N2)[Si](C)(C)C)=N1	2024.8	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TMS,isomer #1	CC1=CC=CC(C(=O)N(C2=N[NH]N=N2)[Si](C)(C)C)=N1	3540.3	Standard polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TMS,isomer #2	CC1=CC=CC(C(=O)NC2=NN([Si](C)(C)C)N=N2)=N1	2180.1	Semi standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TMS,isomer #2	CC1=CC=CC(C(=O)NC2=NN([Si](C)(C)C)N=N2)=N1	2035.8	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TMS,isomer #2	CC1=CC=CC(C(=O)NC2=NN([Si](C)(C)C)N=N2)=N1	3788.0	Standard polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,2TMS,isomer #1	CC1=CC=CC(C(=O)N(C2=NN([Si](C)(C)C)N=N2)[Si](C)(C)C)=N1	2088.1	Semi standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,2TMS,isomer #1	CC1=CC=CC(C(=O)N(C2=NN([Si](C)(C)C)N=N2)[Si](C)(C)C)=N1	2025.0	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,2TMS,isomer #1	CC1=CC=CC(C(=O)N(C2=NN([Si](C)(C)C)N=N2)[Si](C)(C)C)=N1	3102.8	Standard polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TBDMS,isomer #1	CC1=CC=CC(C(=O)N(C2=N[NH]N=N2)[Si](C)(C)C(C)(C)C)=N1	2174.0	Semi standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TBDMS,isomer #1	CC1=CC=CC(C(=O)N(C2=N[NH]N=N2)[Si](C)(C)C(C)(C)C)=N1	2148.1	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TBDMS,isomer #1	CC1=CC=CC(C(=O)N(C2=N[NH]N=N2)[Si](C)(C)C(C)(C)C)=N1	3567.3	Standard polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TBDMS,isomer #2	CC1=CC=CC(C(=O)NC2=NN([Si](C)(C)C(C)(C)C)N=N2)=N1	2355.1	Semi standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TBDMS,isomer #2	CC1=CC=CC(C(=O)NC2=NN([Si](C)(C)C(C)(C)C)N=N2)=N1	2234.1	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,1TBDMS,isomer #2	CC1=CC=CC(C(=O)NC2=NN([Si](C)(C)C(C)(C)C)N=N2)=N1	3750.8	Standard polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,2TBDMS,isomer #1	CC1=CC=CC(C(=O)N(C2=NN([Si](C)(C)C(C)(C)C)N=N2)[Si](C)(C)C(C)(C)C)=N1	2488.1	Semi standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,2TBDMS,isomer #1	CC1=CC=CC(C(=O)N(C2=NN([Si](C)(C)C(C)(C)C)N=N2)[Si](C)(C)C(C)(C)C)=N1	2393.7	Standard non polar	33892256
6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide,2TBDMS,isomer #1	CC1=CC=CC(C(=O)N(C2=NN([Si](C)(C)C(C)(C)C)N=N2)[Si](C)(C)C(C)(C)C)=N1	3106.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9710000000-45955fb8adf9a8a6f5a5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 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 - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 10V, Positive-QTOF	splash10-0a4i-0090000000-c792949296709e71beb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 20V, Positive-QTOF	splash10-052f-9730000000-6375923f8a0aeff3e5e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 40V, Positive-QTOF	splash10-00kf-9000000000-87adb9b2f30babbf1d67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 10V, Negative-QTOF	splash10-0udi-2090000000-b370aa59f1a44ae351a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 20V, Negative-QTOF	splash10-03di-5900000000-2f118a89dc2fbe8f201b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide 40V, Negative-QTOF	splash10-03dl-9800000000-20ddde5198d40d7f7f4a	2021-10-12	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

2328243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3068264

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 6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide (HMDB0247503)

MOL for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

3D MOL for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

3D SDF for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

3D-SDF for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

PDB for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

3D PDB for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

SMILES for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

INCHI for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

Structure for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

3D Structure for HMDB0247503 (6-Methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra