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Showing metabocard for N-Methylthiotetrazole (HMDB0255193)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:46:17 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255193
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methylthiotetrazole
Descriptionn-methylthiotetrazole, also known as 1-methyltetrazole-5-thiol, belongs to the class of organic compounds known as tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom. Based on a literature review a small amount of articles have been published on n-methylthiotetrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methylthiotetrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methylthiotetrazole 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 HMDB0255193 (N-Methylthiotetrazole)


  Mrv1652309112116462D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  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
  3  7  1  0  0  0  0
M  END
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3D MOL for HMDB0255193 (N-Methylthiotetrazole)

HMDB0255193
     RDKit          3D
n-methylthiotetrazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.1171   -0.2122   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    0.0468   -1.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.1380   -0.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    0.9007    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.4071    0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.9163    0.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -1.2603   -0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.2837   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.2148   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.2921    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.9490   -0.0225 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
  5  6  1  0
  6  7  2  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
M  END
Download

3D SDF for HMDB0255193 (N-Methylthiotetrazole)


  Mrv1652309112116462D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  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
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255193

> <DATABASE_NAME>
hmdb

> <SMILES>
CSN1C=NN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4S/c1-7-6-2-3-4-5-6/h2H,1H3

> <INCHI_KEY>
RXUWFHRBKJDCMV-UHFFFAOYSA-N

> <FORMULA>
C2H4N4S

> <MOLECULAR_WEIGHT>
116.14

> <EXACT_MASS>
116.015667319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.212151419460213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)-1H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.5445403653333332

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6468875734168171

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
41.4115

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255193 (N-Methylthiotetrazole)

HMDB0255193
     RDKit          3D
n-methylthiotetrazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.1171   -0.2122   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    0.0468   -1.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.1380   -0.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    0.9007    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.4071    0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.9163    0.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -1.2603   -0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.2837   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.2148   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.2921    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.9490   -0.0225 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
  5  6  1  0
  6  7  2  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
M  END
Download

PDB for HMDB0255193 (N-Methylthiotetrazole)

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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0255193 (N-Methylthiotetrazole)

COMPND    HMDB0255193
HETATM    1  C1  UNL     1      -2.117  -0.212  -0.221  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.728   0.047  -1.330  1.00  0.00           S  
HETATM    3  N1  UNL     1       0.825  -0.138  -0.480  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.512   0.901   0.028  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.621   0.407   0.592  1.00  0.00           N  
HETATM    6  N3  UNL     1       2.587  -0.916   0.417  1.00  0.00           N  
HETATM    7  N4  UNL     1       1.490  -1.260  -0.239  1.00  0.00           N  
HETATM    8  H1  UNL     1      -2.358  -1.284  -0.054  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.026   0.215  -0.727  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.009   0.292   0.758  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.203   1.949  -0.023  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    7
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7
END
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SMILES for HMDB0255193 (N-Methylthiotetrazole)

CSN1C=NN=N1
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INCHI for HMDB0255193 (N-Methylthiotetrazole)

InChI=1S/C2H4N4S/c1-7-6-2-3-4-5-6/h2H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-5-thio-tetrazoleMeSH
N-MethyltetrazolethiolMeSH
1-Methyltetrazole-5-thiolMeSH
1-N-Methyl-5-thiotetrazoleMeSH
1-N-Methyl-5-thiotetrazole sodiumMeSH
1-Methyl-5-mercaptotetrazoleMeSH
5-Mercapto-N-methyltetrazoleMeSH
N-Methyl-thio-tetrazoleMeSH
Chemical FormulaC2H4N4S
Average Molecular Weight116.14
Monoisotopic Molecular Weight116.015667319
IUPAC Name1-(methylsulfanyl)-1H-1,2,3,4-tetrazole
Traditional Name1-(methylsulfanyl)-1,2,3,4-tetrazole
CAS Registry NumberNot Available
SMILES
CSN1C=NN=N1
InChI Identifier
InChI=1S/C2H4N4S/c1-7-6-2-3-4-5-6/h2H,1H3
InChI KeyRXUWFHRBKJDCMV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTetrazoles
Direct ParentTetrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Tetrazole
  • Azacycle
  • Sulfenyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-0.49ALOGPS
logP-0.54ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.41 m³·mol⁻¹ChemAxon
Polarizability10.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.31230932474
DeepCCS[M-H]-117.99730932474
DeepCCS[M-2H]-153.96130932474
DeepCCS[M+Na]+128.46530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
n-methylthiotetrazoleCSN1C=NN=N11771.8Standard polar33892256
n-methylthiotetrazoleCSN1C=NN=N11262.8Standard non polar33892256
n-methylthiotetrazoleCSN1C=NN=N11342.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylthiotetrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9100000000-b5a59060afadb4b86dd32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylthiotetrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID13527674
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18349463
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 ]