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Showing metabocard for 1H-Tetrazole (HMDB0244905)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:01:45 UTC
Update Date2021-09-26 22:53:01 UTC
HMDB IDHMDB0244905
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Tetrazole
Description1H-Tetrazole 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 very few articles have been published on 1H-Tetrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-tetrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Tetrazole 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 HMDB0244905 (1H-Tetrazole)


  Mrv1652309112100022D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   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  2  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
  1  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244905 (1H-Tetrazole)

HMDB0244905
     RDKit          3D
1H-Tetrazole
  7  7  0  0  0  0  0  0  0  0999 V2000
    1.0499   -0.1293    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.0723   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    1.0485   -0.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -0.1397   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.8703    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.4819    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.4996   -0.4241 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  1  0
  5  1  2  0
  1  6  1  0
  4  7  1  0
M  END
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3D SDF for HMDB0244905 (1H-Tetrazole)


  Mrv1652309112100022D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   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  2  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
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244905

> <DATABASE_NAME>
hmdb

> <SMILES>
N1N=CN=N1

> <INCHI_IDENTIFIER>
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)

> <INCHI_KEY>
KJUGUADJHNHALS-UHFFFAOYSA-N

> <FORMULA>
CH2N4

> <MOLECULAR_WEIGHT>
70.055

> <EXACT_MASS>
70.02794608

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.287296243253525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.36731165999999993

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3414878350928

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5163146171769646

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
18.0091

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244905 (1H-Tetrazole)

HMDB0244905
     RDKit          3D
1H-Tetrazole
  7  7  0  0  0  0  0  0  0  0999 V2000
    1.0499   -0.1293    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.0723   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    1.0485   -0.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -0.1397   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.8703    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.4819    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.4996   -0.4241 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  1  0
  5  1  2  0
  1  6  1  0
  4  7  1  0
M  END
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PDB for HMDB0244905 (1H-Tetrazole)

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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0244905 (1H-Tetrazole)

COMPND    HMDB0244905
HETATM    1  C1  UNL     1       1.050  -0.129   0.207  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.695   1.072  -0.277  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.583   1.048  -0.581  1.00  0.00           N  
HETATM    4  N3  UNL     1      -1.063  -0.140  -0.306  1.00  0.00           N  
HETATM    5  N4  UNL     1      -0.069  -0.870   0.179  1.00  0.00           N  
HETATM    6  H1  UNL     1       2.004  -0.482   0.557  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.034  -0.500  -0.424  1.00  0.00           H  
CONECT    1    2    5    5    6
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    7
END
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SMILES for HMDB0244905 (1H-Tetrazole)

N1N=CN=N1
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INCHI for HMDB0244905 (1H-Tetrazole)

InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
TetraazacyclopentadieneChEBI
Chemical FormulaCH2N4
Average Molecular Weight70.055
Monoisotopic Molecular Weight70.02794608
IUPAC Name2H-1,2,3,4-tetrazole
Traditional Nametetrazole
CAS Registry NumberNot Available
SMILES
N1N=CN=N1
InChI Identifier
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
InChI KeyKJUGUADJHNHALS-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
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-1.1ALOGPS
logP-0.37ChemAxon
logS0.93ALOGPS
pKa (Strongest Acidic)7.34ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.01 m³·mol⁻¹ChemAxon
Polarizability5.29 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]+118.28230932474
DeepCCS[M-H]-116.06230932474
DeepCCS[M-2H]-151.9230932474
DeepCCS[M+Na]+126.41230932474
AllCCS[M+H]+118.132859911
AllCCS[M+H-H2O]+112.832859911
AllCCS[M+NH4]+123.132859911
AllCCS[M+Na]+124.532859911
AllCCS[M-H]-113.632859911
AllCCS[M+Na-2H]-118.332859911
AllCCS[M+HCOO]-123.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-TetrazoleN1N=CN=N12612.1Standard polar33892256
1H-TetrazoleN1N=CN=N11196.2Standard non polar33892256
1H-TetrazoleN1N=CN=N11227.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Tetrazole,1TMS,isomer #1C[Si](C)(C)N1N=CN=N11089.5Semi standard non polar33892256
1H-Tetrazole,1TMS,isomer #1C[Si](C)(C)N1N=CN=N11049.9Standard non polar33892256
1H-Tetrazole,1TMS,isomer #1C[Si](C)(C)N1N=CN=N11764.3Standard polar33892256
1H-Tetrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CN=N11341.5Semi standard non polar33892256
1H-Tetrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CN=N11271.4Standard non polar33892256
1H-Tetrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CN=N11838.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Tetrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-6c4a815c6f376f1fe43a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Tetrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Tetrazole 10V, Positive-QTOFsplash10-00di-9000000000-edbfbb676003082aa16e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Tetrazole 20V, Positive-QTOFsplash10-00di-9000000000-edbfbb676003082aa16e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Tetrazole 40V, Positive-QTOFsplash10-00di-9000000000-edbfbb676003082aa16e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Tetrazole 10V, Negative-QTOFsplash10-014i-9000000000-b3ca90e9bbda55f4cd0a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Tetrazole 20V, Negative-QTOFsplash10-014l-9000000000-09fac4d7a130d5ede47d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Tetrazole 40V, Negative-QTOFsplash10-0006-9000000000-35ba6221cad649188d7a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID60842
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67519
PDB IDNot Available
ChEBI ID33193
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 ]