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Showing metabocard for Dimetridazole (HMDB0251409)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:46:05 UTC
Update Date2021-09-26 23:03:24 UTC
HMDB IDHMDB0251409
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimetridazole
Descriptiondimetridazole, also known as alazol, belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. Based on a literature review a significant number of articles have been published on dimetridazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimetridazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimetridazole 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 HMDB0251409 (Dimetridazole)


  Mrv1572004191602302D          

 10 10  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.9803   -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
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for HMDB0251409 (Dimetridazole)

HMDB0251409
     RDKit          3D
Dimetridazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.9915    1.4498    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    1.0732   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    1.9039   -0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1758   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.1564   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -1.2980   -0.0639 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3823   -1.1131   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -2.5905    0.0014 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0507   -0.1632    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.3793    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    1.5489   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    2.4546    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    0.7784    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.5323   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -1.9460   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -1.2078    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -2.0627    0.8601 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
 10 15  1  0
 10 16  1  0
 10 17  1  0
M  CHG  2   6   1   8  -1
M  END
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3D SDF for HMDB0251409 (Dimetridazole)


  Mrv1572004191602302D          

 10 10  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.9803   -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
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251409

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(C)=NC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3

> <INCHI_KEY>
IBXPYPUJPLLOIN-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O2

> <MOLECULAR_WEIGHT>
141.13

> <EXACT_MASS>
141.053826477

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.058161019798769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.23079178733333325

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.1333722561977426

> <JCHEM_POLAR_SURFACE_AREA>
63.64

> <JCHEM_REFRACTIVITY>
34.9282

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimetridazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251409 (Dimetridazole)

HMDB0251409
     RDKit          3D
Dimetridazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.9915    1.4498    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    1.0732   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    1.9039   -0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1758   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.1564   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -1.2980   -0.0639 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3823   -1.1131   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -2.5905    0.0014 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0507   -0.1632    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.3793    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    1.5489   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    2.4546    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    0.7784    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.5323   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -1.9460   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -1.2078    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -2.0627    0.8601 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
 10 15  1  0
 10 16  1  0
 10 17  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for HMDB0251409 (Dimetridazole)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    5    6                                                       
CONECT    4    1    6    7                                                  
CONECT    5    3    7    8                                                  
CONECT    6    3    4                                                       
CONECT    7    2    4    5                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0251409 (Dimetridazole)

COMPND    HMDB0251409
HETATM    1  C1  UNL     1      -1.991   1.450   0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.537   1.073  -0.018  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.520   1.904  -0.097  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.661   1.176  -0.126  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.312  -0.156  -0.063  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.156  -1.298  -0.064  1.00  0.00           N1+
HETATM    7  O1  UNL     1       3.382  -1.113  -0.128  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.719  -2.591   0.001  1.00  0.00           O1-
HETATM    9  N3  UNL     1      -0.051  -0.163   0.001  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.825  -1.379   0.080  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.417   1.549  -0.975  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.017   2.455   0.510  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.563   0.778   0.694  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.681   1.532  -0.187  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.767  -1.946  -0.882  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.874  -1.208   0.355  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.389  -2.063   0.860  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10
CONECT   10   15   16   17
END
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SMILES for HMDB0251409 (Dimetridazole)

CN1C(C)=NC=C1N(=O)=O
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INCHI for HMDB0251409 (Dimetridazole)

InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Dimethyl-5-nitroimidazoleChEBI
5-Nitro-1,2-dimethylimidazoleChEBI
DimetridazolChEBI
DimetridazolumChEBI
AlazolKegg
Chemical FormulaC5H7N3O2
Average Molecular Weight141.13
Monoisotopic Molecular Weight141.053826477
IUPAC Name1,2-dimethyl-5-nitro-1H-imidazole
Traditional Namedimetridazole
CAS Registry NumberNot Available
SMILES
CN1C(C)=NC=C1N(=O)=O
InChI Identifier
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
InChI KeyIBXPYPUJPLLOIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentNitroimidazoles
Alternative Parents
Substituents
  • 1,2,5-trisubstituted-imidazole
  • Nitroaromatic compound
  • Nitroimidazole
  • Trisubstituted imidazole
  • N-substituted imidazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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-0.01ALOGPS
logP0.23ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)3.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.64 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.93 m³·mol⁻¹ChemAxon
Polarizability13.06 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]+122.1730932474
DeepCCS[M-H]-118.58830932474
DeepCCS[M-2H]-155.85830932474
DeepCCS[M+Na]+130.92630932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.232859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-125.632859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-129.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimetridazoleCN1C(C)=NC=C1N(=O)=O1996.4Standard polar33892256
DimetridazoleCN1C(C)=NC=C1N(=O)=O1281.8Standard non polar33892256
DimetridazoleCN1C(C)=NC=C1N(=O)=O1341.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimetridazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k96-9200000000-3615eb7d5a9007fc608c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimetridazole 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 - Dimetridazole 90V, Positive-QTOFsplash10-0532-9000000000-d8b9af336aeacc24a1c42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 15V, Positive-QTOFsplash10-0006-3900000000-4e2e6c4962c5323635f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 30V, Positive-QTOFsplash10-0006-3900000000-c681e9679f87cec7d8b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 60V, Positive-QTOFsplash10-0bta-9300000000-5244887cf14bce5cecfb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 45V, Positive-QTOFsplash10-052f-7900000000-8b2310895844891d63f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 45V, Positive-QTOFsplash10-052f-7900000000-bd7c64866d29a8dea6b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 90V, Positive-QTOFsplash10-0532-9000000000-5a797c82cd182e9573672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimetridazole 75V, Positive-QTOFsplash10-0532-9100000000-1ec454dfd4f425cb5bab2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimetridazole 10V, Positive-QTOFsplash10-0006-0900000000-fb63c64b5cbda70ccd342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimetridazole 20V, Positive-QTOFsplash10-03e9-1900000000-b4d4122d2c43584be79e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimetridazole 40V, Positive-QTOFsplash10-0abd-9200000000-4fa6301977085c037f132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimetridazole 10V, Negative-QTOFsplash10-0006-0900000000-37bfbf148834e0fda8a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimetridazole 20V, Negative-QTOFsplash10-014l-5900000000-c33eeb3313c131b96d3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimetridazole 40V, Negative-QTOFsplash10-0fr5-9300000000-4da71162da68d713084b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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 NMR1H 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 NMR1H NMR Spectrum (1D, 400 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, 500 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, 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 NMR1H NMR Spectrum (1D, 700 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 NMR13C NMR Spectrum (1D, 800 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID2980
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimetridazole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID141155
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 ]