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Showing metabocard for Tetrazoline (HMDB0258937)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:46:50 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0258937
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrazoline
Description2,5-dihydro-1H-1,2,3,4-tetrazole belongs to the class of organic compounds known as tetrazolines. These are organic compounds containing a tetrazoline ring, which is a five-member unsaturated aliphatic heterocycle made up of four nitrogen atoms, a one carbon atom, and one double bond. Based on a literature review very few articles have been published on 2,5-dihydro-1H-1,2,3,4-tetrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrazoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrazoline 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 HMDB0258937 (Tetrazoline)


  Mrv1652309112122472D          

  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  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
  1  5  1  0  0  0  0
M  END
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3D MOL for HMDB0258937 (Tetrazoline)

HMDB0258937
     RDKit          3D
tetrazoline
  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.9748   -0.0843   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.8138    1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -0.8216    1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.1553   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.7182   -0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.7572   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.5887    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.2770   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    1.6024    0.0742 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  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0258937 (Tetrazoline)


  Mrv1652309112122472D          

  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  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
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258937

> <DATABASE_NAME>
hmdb

> <SMILES>
C1NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/CH4N4/c1-2-4-5-3-1/h1H2,(H,2,5)(H,3,4)

> <INCHI_KEY>
PZJFUNZDCRKXPZ-UHFFFAOYSA-N

> <FORMULA>
CH4N4

> <MOLECULAR_WEIGHT>
72.071

> <EXACT_MASS>
72.043596145

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.9651604571405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydro-1H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-0.19552435833333326

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27597859068475

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.259693567094882

> <JCHEM_PKA_STRONGEST_BASIC>
4.40733656130917

> <JCHEM_POLAR_SURFACE_AREA>
48.78

> <JCHEM_REFRACTIVITY>
39.477900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydro-1H-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258937 (Tetrazoline)

HMDB0258937
     RDKit          3D
tetrazoline
  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.9748   -0.0843   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.8138    1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -0.8216    1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.1553   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.7182   -0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.7572   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.5887    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.2770   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    1.6024    0.0742 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  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0258937 (Tetrazoline)

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 HMDB0258937 (Tetrazoline)

COMPND    HMDB0258937
HETATM    1  C1  UNL     1      -0.975  -0.084  -0.150  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.567  -0.814   1.050  1.00  0.00           N  
HETATM    3  N2  UNL     1       0.700  -0.822   1.041  1.00  0.00           N  
HETATM    4  N3  UNL     1       1.217  -0.155  -0.071  1.00  0.00           N  
HETATM    5  N4  UNL     1       0.209   0.718  -0.493  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.142  -0.757  -1.010  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.806   0.589   0.075  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.175  -0.277  -0.515  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.190   1.602   0.074  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    8
CONECT    5    9
END
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SMILES for HMDB0258937 (Tetrazoline)

C1NNN=N1
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INCHI for HMDB0258937 (Tetrazoline)

InChI=1S/CH4N4/c1-2-4-5-3-1/h1H2,(H,2,5)(H,3,4)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaCH4N4
Average Molecular Weight72.071
Monoisotopic Molecular Weight72.043596145
IUPAC Name2,5-dihydro-1H-1,2,3,4-tetrazole
Traditional Name2,5-dihydro-1H-1,2,3,4-tetrazole
CAS Registry NumberNot Available
SMILES
C1NNN=N1
InChI Identifier
InChI=1S/CH4N4/c1-2-4-5-3-1/h1H2,(H,2,5)(H,3,4)
InChI KeyPZJFUNZDCRKXPZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrazolines. These are organic compounds containing a tetrazoline ring, which is a five-member unsaturated aliphatic heterocycle made up of four nitrogen atoms, a one carbon atom, and one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassTetrazolines
Direct ParentTetrazolines
Alternative Parents
Substituents
  • Tetrazoline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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-0.96ALOGPS
logP-0.2ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)14.26ChemAxon
pKa (Strongest Basic)4.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.48 m³·mol⁻¹ChemAxon
Polarizability5.97 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]+116.28430932474
DeepCCS[M-H]-114.38830932474
DeepCCS[M-2H]-149.69230932474
DeepCCS[M+Na]+124.13830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
tetrazolineC1NNN=N12217.1Standard polar33892256
tetrazolineC1NNN=N1932.1Standard non polar33892256
tetrazolineC1NNN=N11190.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
tetrazoline,1TMS,isomer #1C[Si](C)(C)N1CN=NN11301.9Semi standard non polar33892256
tetrazoline,1TMS,isomer #1C[Si](C)(C)N1CN=NN11169.5Standard non polar33892256
tetrazoline,1TMS,isomer #1C[Si](C)(C)N1CN=NN12512.4Standard polar33892256
tetrazoline,1TMS,isomer #2C[Si](C)(C)N1N=NCN11265.4Semi standard non polar33892256
tetrazoline,1TMS,isomer #2C[Si](C)(C)N1N=NCN11205.9Standard non polar33892256
tetrazoline,1TMS,isomer #2C[Si](C)(C)N1N=NCN12465.5Standard polar33892256
tetrazoline,2TMS,isomer #1C[Si](C)(C)N1CN=NN1[Si](C)(C)C1416.9Semi standard non polar33892256
tetrazoline,2TMS,isomer #1C[Si](C)(C)N1CN=NN1[Si](C)(C)C1311.1Standard non polar33892256
tetrazoline,2TMS,isomer #1C[Si](C)(C)N1CN=NN1[Si](C)(C)C2275.8Standard polar33892256
tetrazoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN=NN11484.6Semi standard non polar33892256
tetrazoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN=NN11397.3Standard non polar33892256
tetrazoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN=NN12951.9Standard polar33892256
tetrazoline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=NCN11489.1Semi standard non polar33892256
tetrazoline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=NCN11456.1Standard non polar33892256
tetrazoline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=NCN12783.8Standard polar33892256
tetrazoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN=NN1[Si](C)(C)C(C)(C)C1748.5Semi standard non polar33892256
tetrazoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN=NN1[Si](C)(C)C(C)(C)C1733.7Standard non polar33892256
tetrazoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN=NN1[Si](C)(C)C(C)(C)C2475.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrazoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-9000000000-e6686e54501d3caab7482021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrazoline 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 ID10611037
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18377836
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 ]