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Showing metabocard for Pentetrazol (HMDB0256296)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:39:08 UTC
Update Date2021-09-26 23:11:50 UTC
HMDB IDHMDB0256296
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentetrazol
DescriptionPentetrazol, also known as cardiazol or coryvet, belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review a significant number of articles have been published on Pentetrazol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentetrazol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentetrazol 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 HMDB0256296 (Pentetrazol)

  Mrv1572004221604072D          

 10 11  0  0  0  0            999 V2000
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0256296 (Pentetrazol)

HMDB0256296
     RDKit          3D
Pentetrazol
 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0679   -0.8253   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -1.6844   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -0.9426    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.4957   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.1595   -0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    2.4461   -0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    2.6159   -0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    1.4442    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    1.2936    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.1125    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.4450   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.0971   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.3147   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -2.4255    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.3767   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -1.2060    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.8729    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.8056   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.1252    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.5785    1.5596 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  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0256296 (Pentetrazol)

  Mrv1572004221604072D          

 10 11  0  0  0  0            999 V2000
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256296

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCN2N=NN=C2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

> <INCHI_KEY>
CWRVKFFCRWGWCS-UHFFFAOYSA-N

> <FORMULA>
C6H10N4

> <MOLECULAR_WEIGHT>
138.174

> <EXACT_MASS>
138.090546338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.145065901697196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.5919167299999999

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45121228463311536

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
50.0726

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardiol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256296 (Pentetrazol)

HMDB0256296
     RDKit          3D
Pentetrazol
 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0679   -0.8253   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -1.6844   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -0.9426    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.4957   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.1595   -0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    2.4461   -0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    2.6159   -0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    1.4442    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    1.2936    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.1125    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.4450   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.0971   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.3147   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -2.4255    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.3767   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -1.2060    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.8729    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.8056   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.1252    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.5785    1.5596 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  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0256296 (Pentetrazol)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.428   1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.760   3.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.760   0.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   0.193   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.054   2.694   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.590   3.169   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.684   1.924   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       3.590   0.678   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.054   1.154   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    6    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0256296 (Pentetrazol)

COMPND    HMDB0256296
HETATM    1  C1  UNL     1      -1.068  -0.825  -0.610  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.112  -1.684  -0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.347  -0.943   0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.309   0.496  -0.130  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.372   1.160  -0.620  1.00  0.00           N  
HETATM    6  N2  UNL     1       2.088   2.446  -0.716  1.00  0.00           N  
HETATM    7  N3  UNL     1       0.849   2.616  -0.292  1.00  0.00           N  
HETATM    8  N4  UNL     1       0.372   1.444   0.064  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.952   1.294   0.570  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.420  -0.112   0.697  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.893  -1.445  -0.965  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.803  -0.097  -1.407  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.291  -2.315  -1.243  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.191  -2.426   0.457  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.191  -1.377  -0.490  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.571  -1.206   1.157  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.113   1.873   1.524  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.639   1.806  -0.166  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.511  -0.125   0.868  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.911  -0.578   1.560  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7
CONECT    7    8
CONECT    8    9
CONECT    9   10   17   18
CONECT   10   19   20
END
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SMILES for HMDB0256296 (Pentetrazol)

C1CCN2N=NN=C2CC1
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INCHI for HMDB0256296 (Pentetrazol)

InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H10N4
Average Molecular Weight138.174
Monoisotopic Molecular Weight138.090546338
IUPAC Name5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine
Traditional Namecardiol
CAS Registry NumberNot Available
SMILES
C1CCN2N=NN=C2CC1
InChI Identifier
InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
InChI KeyCWRVKFFCRWGWCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepines
Sub ClassNot Available
Direct ParentAzepines
Alternative Parents
Substituents
  • Azepine
  • Heteroaromatic compound
  • Tetrazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 IDDB13415
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5704
KEGG Compound IDC13692
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentylenetetrazol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34910
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 ]