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Showing metabocard for Guanazole (HMDB0252968)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:07:22 UTC
Update Date2021-09-26 23:05:55 UTC
HMDB IDHMDB0252968
Secondary Accession NumbersNone
Metabolite Identification
Common NameGuanazole
Descriptionguanazole belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. Based on a literature review a significant number of articles have been published on guanazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Guanazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guanazole 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 HMDB0252968 (Guanazole)


  Mrv0541 05041413202D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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
    0.1553   -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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0252968 (Guanazole)

HMDB0252968
     RDKit          3D
Guanazole
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3481   -0.3890    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.0743   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.1464   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.1445   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.0802    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.4200    0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.8030    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.3122    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    2.0112   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.9650   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.3690    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -1.8193    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  2  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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3D SDF for HMDB0252968 (Guanazole)


  Mrv0541 05041413202D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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
    0.1553   -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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252968

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NNC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)

> <INCHI_KEY>
PKWIYNIDEDLDCJ-UHFFFAOYSA-N

> <FORMULA>
C2H5N5

> <MOLECULAR_WEIGHT>
99.0946

> <EXACT_MASS>
99.054495185

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.737432450144702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-triazolidine-3,5-diimine

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.6356992943605548

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.908566308013397

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.814067614711936

> <JCHEM_PKA_STRONGEST_BASIC>
26.896087842143157

> <JCHEM_POLAR_SURFACE_AREA>
83.79

> <JCHEM_REFRACTIVITY>
65.959

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-triazolidine-3,5-diimine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252968 (Guanazole)

HMDB0252968
     RDKit          3D
Guanazole
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3481   -0.3890    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.0743   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.1464   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.1445   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.0802    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.4200    0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.8030    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.3122    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    2.0112   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.9650   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.3690    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -1.8193    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  2  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0252968 (Guanazole)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    3    5    6                                                  
CONECT    2    4    5    7                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    1    2                                                       
CONECT    6    1    7                                                       
CONECT    7    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0252968 (Guanazole)

COMPND    HMDB0252968
HETATM    1  N1  UNL     1       2.348  -0.389   0.022  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.107  -0.074  -0.020  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.653   1.146  -0.349  1.00  0.00           N  
HETATM    4  N3  UNL     1      -0.689   1.144  -0.298  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.096  -0.080   0.064  1.00  0.00           C  
HETATM    6  N4  UNL     1      -2.318  -0.420   0.206  1.00  0.00           N  
HETATM    7  N5  UNL     1       0.005  -0.803   0.227  1.00  0.00           N  
HETATM    8  H1  UNL     1       2.730  -1.312   0.269  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.172   2.011  -0.613  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.315   1.965  -0.507  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.642  -1.369   0.486  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.044  -1.819   0.513  1.00  0.00           H  
CONECT    1    2    2    8
CONECT    2    3    7
CONECT    3    4    9
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    6   11
CONECT    7   12
END
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SMILES for HMDB0252968 (Guanazole)

N=C1NNC(=N)N1
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INCHI for HMDB0252968 (Guanazole)

InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Diamino-1,2,4-triazoleChEBI
3,5-Diamino-1H-1,2,4-triazoleChEBI
3,5-Diamino-S-triazoleChEBI
Chemical FormulaC2H5N5
Average Molecular Weight99.0946
Monoisotopic Molecular Weight99.054495185
IUPAC Name1,2,4-triazolidine-3,5-diimine
Traditional Name1,2,4-triazolidine-3,5-diimine
CAS Registry NumberNot Available
SMILES
N=C1NNC(=N)N1
InChI Identifier
InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
InChI KeyPKWIYNIDEDLDCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentTriazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
PropertyValueSource
logP-1.8ALOGPS
logP-1.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)26.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area83.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.96 m³·mol⁻¹ChemAxon
Polarizability8.74 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]+124.78630932474
DeepCCS[M-H]-122.88530932474
DeepCCS[M-2H]-158.39330932474
DeepCCS[M+Na]+132.94130932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.432859911
AllCCS[M-H]-115.932859911
AllCCS[M+Na-2H]-119.132859911
AllCCS[M+HCOO]-122.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GuanazoleN=C1NNC(=N)N13080.9Standard polar33892256
GuanazoleN=C1NNC(=N)N11774.6Standard non polar33892256
GuanazoleN=C1NNC(=N)N11873.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Guanazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH][NH]C(=N)[NH]11559.9Semi standard non polar33892256
Guanazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH][NH]C(=N)[NH]11588.3Standard non polar33892256
Guanazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH][NH]C(=N)[NH]12701.0Standard polar33892256
Guanazole,1TMS,isomer #2C[Si](C)(C)N1[NH]C(=N)[NH]C1=N1535.6Semi standard non polar33892256
Guanazole,1TMS,isomer #2C[Si](C)(C)N1[NH]C(=N)[NH]C1=N1502.7Standard non polar33892256
Guanazole,1TMS,isomer #2C[Si](C)(C)N1[NH]C(=N)[NH]C1=N2805.8Standard polar33892256
Guanazole,1TMS,isomer #3C[Si](C)(C)N1C(=N)[NH][NH]C1=N1541.6Semi standard non polar33892256
Guanazole,1TMS,isomer #3C[Si](C)(C)N1C(=N)[NH][NH]C1=N1543.9Standard non polar33892256
Guanazole,1TMS,isomer #3C[Si](C)(C)N1C(=N)[NH][NH]C1=N2801.5Standard polar33892256
Guanazole,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)[NH]N1[Si](C)(C)C1554.7Semi standard non polar33892256
Guanazole,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)[NH]N1[Si](C)(C)C1583.9Standard non polar33892256
Guanazole,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)[NH]N1[Si](C)(C)C2614.1Standard polar33892256
Guanazole,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)[NH]11522.3Semi standard non polar33892256
Guanazole,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)[NH]11614.6Standard non polar33892256
Guanazole,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)[NH]12681.7Standard polar33892256
Guanazole,2TMS,isomer #3C[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C)[NH]11445.3Semi standard non polar33892256
Guanazole,2TMS,isomer #3C[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C)[NH]11682.2Standard non polar33892256
Guanazole,2TMS,isomer #3C[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C)[NH]12681.9Standard polar33892256
Guanazole,2TMS,isomer #4C[Si](C)(C)N=C1[NH][NH]C(=N)N1[Si](C)(C)C1538.1Semi standard non polar33892256
Guanazole,2TMS,isomer #4C[Si](C)(C)N=C1[NH][NH]C(=N)N1[Si](C)(C)C1657.6Standard non polar33892256
Guanazole,2TMS,isomer #4C[Si](C)(C)N=C1[NH][NH]C(=N)N1[Si](C)(C)C2660.2Standard polar33892256
Guanazole,2TMS,isomer #5C[Si](C)(C)N1C(=N)[NH]C(=N)N1[Si](C)(C)C1533.0Semi standard non polar33892256
Guanazole,2TMS,isomer #5C[Si](C)(C)N1C(=N)[NH]C(=N)N1[Si](C)(C)C1524.6Standard non polar33892256
Guanazole,2TMS,isomer #5C[Si](C)(C)N1C(=N)[NH]C(=N)N1[Si](C)(C)C2599.6Standard polar33892256
Guanazole,2TMS,isomer #6C[Si](C)(C)N1[NH]C(=N)N([Si](C)(C)C)C1=N1543.2Semi standard non polar33892256
Guanazole,2TMS,isomer #6C[Si](C)(C)N1[NH]C(=N)N([Si](C)(C)C)C1=N1556.2Standard non polar33892256
Guanazole,2TMS,isomer #6C[Si](C)(C)N1[NH]C(=N)N([Si](C)(C)C)C1=N2646.8Standard polar33892256
Guanazole,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)[NH]C(=N)N1[Si](C)(C)C1683.7Semi standard non polar33892256
Guanazole,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)[NH]C(=N)N1[Si](C)(C)C1640.0Standard non polar33892256
Guanazole,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)[NH]C(=N)N1[Si](C)(C)C2468.0Standard polar33892256
Guanazole,3TMS,isomer #2C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)[NH]11538.4Semi standard non polar33892256
Guanazole,3TMS,isomer #2C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)[NH]11697.8Standard non polar33892256
Guanazole,3TMS,isomer #2C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)[NH]12531.8Standard polar33892256
Guanazole,3TMS,isomer #3C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)N1[Si](C)(C)C1594.6Semi standard non polar33892256
Guanazole,3TMS,isomer #3C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)N1[Si](C)(C)C1604.1Standard non polar33892256
Guanazole,3TMS,isomer #3C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)N1[Si](C)(C)C2477.0Standard polar33892256
Guanazole,3TMS,isomer #4C[Si](C)(C)N=C1[NH]N([Si](C)(C)C)C(=N)N1[Si](C)(C)C1592.3Semi standard non polar33892256
Guanazole,3TMS,isomer #4C[Si](C)(C)N=C1[NH]N([Si](C)(C)C)C(=N)N1[Si](C)(C)C1661.7Standard non polar33892256
Guanazole,3TMS,isomer #4C[Si](C)(C)N=C1[NH]N([Si](C)(C)C)C(=N)N1[Si](C)(C)C2536.8Standard polar33892256
Guanazole,3TMS,isomer #5C[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1503.7Semi standard non polar33892256
Guanazole,3TMS,isomer #5C[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1765.4Standard non polar33892256
Guanazole,3TMS,isomer #5C[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C2559.5Standard polar33892256
Guanazole,3TMS,isomer #6C[Si](C)(C)N1C(=N)N([Si](C)(C)C)N([Si](C)(C)C)C1=N1610.9Semi standard non polar33892256
Guanazole,3TMS,isomer #6C[Si](C)(C)N1C(=N)N([Si](C)(C)C)N([Si](C)(C)C)C1=N1632.0Standard non polar33892256
Guanazole,3TMS,isomer #6C[Si](C)(C)N1C(=N)N([Si](C)(C)C)N([Si](C)(C)C)C1=N2391.0Standard polar33892256
Guanazole,4TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)N1[Si](C)(C)C1703.0Semi standard non polar33892256
Guanazole,4TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)N1[Si](C)(C)C1717.9Standard non polar33892256
Guanazole,4TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)N1[Si](C)(C)C2213.3Standard polar33892256
Guanazole,4TMS,isomer #2C[Si](C)(C)N=C1[NH]N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1689.0Semi standard non polar33892256
Guanazole,4TMS,isomer #2C[Si](C)(C)N=C1[NH]N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1712.4Standard non polar33892256
Guanazole,4TMS,isomer #2C[Si](C)(C)N=C1[NH]N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2292.5Standard polar33892256
Guanazole,4TMS,isomer #3C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C1628.4Semi standard non polar33892256
Guanazole,4TMS,isomer #3C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C1678.4Standard non polar33892256
Guanazole,4TMS,isomer #3C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C2269.9Standard polar33892256
Guanazole,5TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C1811.5Semi standard non polar33892256
Guanazole,5TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C1764.7Standard non polar33892256
Guanazole,5TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)N1[Si](C)(C)C2002.4Standard polar33892256
Guanazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N)[NH]11782.9Semi standard non polar33892256
Guanazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N)[NH]11808.8Standard non polar33892256
Guanazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N)[NH]12886.1Standard polar33892256
Guanazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C(=N)[NH]C1=N1787.2Semi standard non polar33892256
Guanazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C(=N)[NH]C1=N1623.0Standard non polar33892256
Guanazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C(=N)[NH]C1=N2810.2Standard polar33892256
Guanazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=N)[NH][NH]C1=N1814.1Semi standard non polar33892256
Guanazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=N)[NH][NH]C1=N1636.5Standard non polar33892256
Guanazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=N)[NH][NH]C1=N2878.4Standard polar33892256
Guanazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]N1[Si](C)(C)C(C)(C)C2022.6Semi standard non polar33892256
Guanazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]N1[Si](C)(C)C(C)(C)C1981.6Standard non polar33892256
Guanazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]N1[Si](C)(C)C(C)(C)C2716.8Standard polar33892256
Guanazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)[NH]11976.8Semi standard non polar33892256
Guanazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)[NH]11963.5Standard non polar33892256
Guanazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)[NH]12742.9Standard polar33892256
Guanazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C(C)(C)C)[NH]11939.6Semi standard non polar33892256
Guanazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12059.3Standard non polar33892256
Guanazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12878.5Standard polar33892256
Guanazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N)N1[Si](C)(C)C(C)(C)C2012.7Semi standard non polar33892256
Guanazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N)N1[Si](C)(C)C(C)(C)C1988.1Standard non polar33892256
Guanazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N)N1[Si](C)(C)C(C)(C)C2770.4Standard polar33892256
Guanazole,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C1967.1Semi standard non polar33892256
Guanazole,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C1917.3Standard non polar33892256
Guanazole,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2574.9Standard polar33892256
Guanazole,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C1=N2012.0Semi standard non polar33892256
Guanazole,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C1=N1922.9Standard non polar33892256
Guanazole,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C1=N2597.4Standard polar33892256
Guanazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2195.1Semi standard non polar33892256
Guanazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2249.9Standard non polar33892256
Guanazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2536.3Standard polar33892256
Guanazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[NH]12124.2Semi standard non polar33892256
Guanazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[NH]12235.8Standard non polar33892256
Guanazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[NH]12655.3Standard polar33892256
Guanazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2148.9Semi standard non polar33892256
Guanazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2222.9Standard non polar33892256
Guanazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2573.7Standard polar33892256
Guanazole,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1[NH]N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2182.2Semi standard non polar33892256
Guanazole,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1[NH]N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2243.9Standard non polar33892256
Guanazole,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1[NH]N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2584.4Standard polar33892256
Guanazole,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2176.3Semi standard non polar33892256
Guanazole,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2319.9Standard non polar33892256
Guanazole,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1[NH][NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2725.4Standard polar33892256
Guanazole,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=N2240.0Semi standard non polar33892256
Guanazole,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=N2255.5Standard non polar33892256
Guanazole,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=N2435.8Standard polar33892256
Guanazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2426.7Semi standard non polar33892256
Guanazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2474.6Standard non polar33892256
Guanazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2440.8Standard polar33892256
Guanazole,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2391.7Semi standard non polar33892256
Guanazole,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2460.2Standard non polar33892256
Guanazole,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2490.1Standard polar33892256
Guanazole,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2372.2Semi standard non polar33892256
Guanazole,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2434.5Standard non polar33892256
Guanazole,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2492.9Standard polar33892256
Guanazole,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2669.9Semi standard non polar33892256
Guanazole,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2645.3Standard non polar33892256
Guanazole,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2442.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Guanazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-34cff0ccc7e598621d462021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guanazole 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 - Guanazole 10V, Positive-QTOFsplash10-0udi-1900000000-9ad66fd54b7fba2a78e92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 20V, Positive-QTOFsplash10-0udi-1900000000-baea6d88a29748354e5d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 40V, Positive-QTOFsplash10-0a4i-9000000000-b8e9a6af74fe30014ace2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 10V, Negative-QTOFsplash10-0002-9000000000-b898339a46c213f77e142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 20V, Negative-QTOFsplash10-0005-9000000000-04352f6f0f76adf27e222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 40V, Negative-QTOFsplash10-0006-9000000000-ee56f10b589755e9b3ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 10V, Positive-QTOFsplash10-0udi-0900000000-fe12f9ace6c4096f82e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 20V, Positive-QTOFsplash10-0udi-3900000000-328b53c0d2d64a7eaeb02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 40V, Positive-QTOFsplash10-0006-9000000000-61db5c5f1ffbaa06d6012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 10V, Negative-QTOFsplash10-0002-9000000000-06f06c4e342049ed802d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 20V, Negative-QTOFsplash10-00kf-9000000000-050128249f44041408222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guanazole 40V, Negative-QTOFsplash10-014l-9000000000-5818d05756945334cfc22021-10-12Wishart 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 ID14350
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15078
PDB IDNot Available
ChEBI ID75425
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 ]