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Showing metabocard for Amitrole (HMDB0245804)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:51:21 UTC
Update Date2021-09-26 22:54:30 UTC
HMDB IDHMDB0245804
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmitrole
DescriptionAmitrole, also known as aminotriazole or 3-AT, 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. Amitrole exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Amitrole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amitrole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amitrole 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 HMDB0245804 (Amitrole)

Structure #1
  Mrv0541 02241207202D          

  6  6  0  0  0  0            999 V2000
    0.1553   -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
    0.5678    1.9393    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
    0.9803   -0.1553    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0245804 (Amitrole)

HMDB0245804
     RDKit          3D
Amitrole
 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1228   -0.5788    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -0.3619    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -1.3613   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.8179   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5045   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.8044    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    0.2698    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.3940   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.2012   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.7342    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
M  END
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3D SDF for HMDB0245804 (Amitrole)

Structure #1
  Mrv0541 02241207202D          

  6  6  0  0  0  0            999 V2000
    0.1553   -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
    0.5678    1.9393    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
    0.9803   -0.1553    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245804

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

> <INCHI_KEY>
KLSJWNVTNUYHDU-UHFFFAOYSA-N

> <FORMULA>
C2H4N4

> <MOLECULAR_WEIGHT>
84.08

> <EXACT_MASS>
84.043596148

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.343506620536993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-1,2,4-triazol-3-imine

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.4800065775770692

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.974436364396777

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.148182865576284

> <JCHEM_PKA_STRONGEST_BASIC>
14.995345984807303

> <JCHEM_POLAR_SURFACE_AREA>
60.27

> <JCHEM_REFRACTIVITY>
52.376900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245804 (Amitrole)

HMDB0245804
     RDKit          3D
Amitrole
 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1228   -0.5788    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -0.3619    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -1.3613   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.8179   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5045   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.8044    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    0.2698    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.3940   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.2012   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.7342    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
M  END
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PDB for HMDB0245804 (Amitrole)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
CONECT    1    4    5                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2                                                            
CONECT    4    1    2                                                       
CONECT    5    1    6                                                       
CONECT    6    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0245804 (Amitrole)

COMPND    HMDB0245804
HETATM    1  N1  UNL     1       2.123  -0.579   0.046  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.844  -0.362   0.016  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.067  -1.361  -0.023  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.290  -0.818  -0.046  1.00  0.00           C  
HETATM    5  N3  UNL     1      -1.103   0.504  -0.021  1.00  0.00           N  
HETATM    6  N4  UNL     1       0.176   0.804   0.017  1.00  0.00           N  
HETATM    7  H1  UNL     1       2.730   0.270   0.075  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.204  -1.394  -0.079  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.857   1.201  -0.029  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.647   1.734   0.044  1.00  0.00           H  
CONECT    1    2    2    7
CONECT    2    3    6
CONECT    3    4    4
CONECT    4    5    8
CONECT    5    6    9
CONECT    6   10
END
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SMILES for HMDB0245804 (Amitrole)

N=C1NNC=N1
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INCHI for HMDB0245804 (Amitrole)

InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
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Synonyms
ValueSource
1H-1,2,4-Triazol-3-ylamineChEBI
2-Amino-1,3,4-triazoleChEBI
3-Amino-1,2,4-triazoleChEBI
3-Amino-S-triazoleChEBI
3-ATChEBI
AminotriazoleChEBI
AmitroleMeSH
Chemical FormulaC2H4N4
Average Molecular Weight84.08
Monoisotopic Molecular Weight84.043596148
IUPAC Name2,3-dihydro-1H-1,2,4-triazol-3-imine
Traditional Name3-amino-1,2,4-triazole
CAS Registry NumberNot Available
SMILES
N=C1NNC=N1
InChI Identifier
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
InChI KeyKLSJWNVTNUYHDU-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-2.1ALOGPS
logP-1.5ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)6.15ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.38 m³·mol⁻¹ChemAxon
Polarizability7.34 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]+119.28930932474
DeepCCS[M-H]-117.39430932474
DeepCCS[M-2H]-152.90530932474
DeepCCS[M+Na]+127.38630932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.132859911
AllCCS[M+NH4]+126.832859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-114.632859911
AllCCS[M+Na-2H]-118.632859911
AllCCS[M+HCOO]-122.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmitroleN=C1NNC=N12719.5Standard polar33892256
AmitroleN=C1NNC=N11229.2Standard non polar33892256
AmitroleN=C1NNC=N11575.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amitrole,1TMS,isomer #1C[Si](C)(C)N=C1N=C[NH][NH]11229.5Semi standard non polar33892256
Amitrole,1TMS,isomer #1C[Si](C)(C)N=C1N=C[NH][NH]11450.1Standard non polar33892256
Amitrole,1TMS,isomer #1C[Si](C)(C)N=C1N=C[NH][NH]12180.6Standard polar33892256
Amitrole,1TMS,isomer #2C[Si](C)(C)N1[NH]C=NC1=N1261.3Semi standard non polar33892256
Amitrole,1TMS,isomer #2C[Si](C)(C)N1[NH]C=NC1=N1283.0Standard non polar33892256
Amitrole,1TMS,isomer #2C[Si](C)(C)N1[NH]C=NC1=N2317.1Standard polar33892256
Amitrole,1TMS,isomer #3C[Si](C)(C)N1C=NC(=N)[NH]11328.0Semi standard non polar33892256
Amitrole,1TMS,isomer #3C[Si](C)(C)N1C=NC(=N)[NH]11329.8Standard non polar33892256
Amitrole,1TMS,isomer #3C[Si](C)(C)N1C=NC(=N)[NH]12165.8Standard polar33892256
Amitrole,2TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)[NH]11347.3Semi standard non polar33892256
Amitrole,2TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)[NH]11456.5Standard non polar33892256
Amitrole,2TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)[NH]12052.2Standard polar33892256
Amitrole,2TMS,isomer #2C[Si](C)(C)N=C1N=C[NH]N1[Si](C)(C)C1307.2Semi standard non polar33892256
Amitrole,2TMS,isomer #2C[Si](C)(C)N=C1N=C[NH]N1[Si](C)(C)C1411.3Standard non polar33892256
Amitrole,2TMS,isomer #2C[Si](C)(C)N=C1N=C[NH]N1[Si](C)(C)C2082.6Standard polar33892256
Amitrole,2TMS,isomer #3C[Si](C)(C)N1C=NC(=N)N1[Si](C)(C)C1372.6Semi standard non polar33892256
Amitrole,2TMS,isomer #3C[Si](C)(C)N1C=NC(=N)N1[Si](C)(C)C1376.3Standard non polar33892256
Amitrole,2TMS,isomer #3C[Si](C)(C)N1C=NC(=N)N1[Si](C)(C)C2154.0Standard polar33892256
Amitrole,3TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)N1[Si](C)(C)C1466.3Semi standard non polar33892256
Amitrole,3TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)N1[Si](C)(C)C1514.9Standard non polar33892256
Amitrole,3TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)N1[Si](C)(C)C1938.0Standard polar33892256
Amitrole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C[NH][NH]11493.7Semi standard non polar33892256
Amitrole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C[NH][NH]11690.7Standard non polar33892256
Amitrole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C[NH][NH]12411.4Standard polar33892256
Amitrole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C=NC1=N1540.6Semi standard non polar33892256
Amitrole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C=NC1=N1449.5Standard non polar33892256
Amitrole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C=NC1=N2396.1Standard polar33892256
Amitrole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(=N)[NH]11599.5Semi standard non polar33892256
Amitrole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(=N)[NH]11536.9Standard non polar33892256
Amitrole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(=N)[NH]12324.8Standard polar33892256
Amitrole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)[NH]11800.0Semi standard non polar33892256
Amitrole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)[NH]11833.8Standard non polar33892256
Amitrole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)[NH]12213.5Standard polar33892256
Amitrole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C[NH]N1[Si](C)(C)C(C)(C)C1765.1Semi standard non polar33892256
Amitrole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C[NH]N1[Si](C)(C)C(C)(C)C1803.6Standard non polar33892256
Amitrole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C[NH]N1[Si](C)(C)C(C)(C)C2201.9Standard polar33892256
Amitrole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(=N)N1[Si](C)(C)C(C)(C)C1816.6Semi standard non polar33892256
Amitrole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(=N)N1[Si](C)(C)C(C)(C)C1787.9Standard non polar33892256
Amitrole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(=N)N1[Si](C)(C)C(C)(C)C2251.5Standard polar33892256
Amitrole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2073.5Semi standard non polar33892256
Amitrole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2126.6Standard non polar33892256
Amitrole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2131.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Amitrole GC-MS (2 TMS)splash10-03di-6890000000-754b3b51d99b00d9a12a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Amitrole GC-MS (3 TMS)splash10-000i-3940000000-d9c82cecc0ca53dbd9b72014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amitrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-26d30fbdb47f1d8b39a22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amitrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Amitrole 35V, Positive-QTOFsplash10-000i-9000000000-e37b362ad4d2717e1b892021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 10V, Positive-QTOFsplash10-000i-9000000000-c99f58af7e45f848dbda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 20V, Positive-QTOFsplash10-000i-9000000000-f365faf2b853da6341522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 40V, Positive-QTOFsplash10-0a4i-9000000000-af199e373854b1891b2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 10V, Negative-QTOFsplash10-001i-9000000000-99a9f3545fabfc75dbad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 20V, Negative-QTOFsplash10-001i-9000000000-f5d4b0203fe8de3b4a092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 40V, Negative-QTOFsplash10-0006-9000000000-817d8db3192407931ec92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 10V, Positive-QTOFsplash10-000i-9000000000-4e6256bb02920a209ae72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 20V, Positive-QTOFsplash10-0006-9000000000-2033f0c22a7ff8bc81892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 40V, Positive-QTOFsplash10-0a4i-9000000000-4ea03026f2d837e93cb12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 10V, Negative-QTOFsplash10-001i-9000000000-f5b88d9f005edfd91c772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 20V, Negative-QTOFsplash10-000x-9000000000-74364c2de00866321ea52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitrole 40V, Negative-QTOFsplash10-014l-9000000000-1c8a5fd483f4741232f92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID1577
KEGG Compound IDC11261
BioCyc IDCPD0-1491
BiGG IDNot Available
Wikipedia LinkAmitrole
METLIN IDNot Available
PubChem Compound1639
PDB IDNot Available
ChEBI ID40036
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1186891
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 ]