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Showing metabocard for 1,2-Dimethylimidazole (HMDB0244082)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:16:26 UTC
Update Date2021-09-26 22:51:34 UTC
HMDB IDHMDB0244082
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dimethylimidazole
Description1,2-Dimethylimidazole belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Based on a literature review a significant number of articles have been published on 1,2-Dimethylimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dimethylimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dimethylimidazole 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 HMDB0244082 (1,2-Dimethylimidazole)


  Mrv1652304272018232D          

  7  7  0  0  0  0            999 V2000
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244082 (1,2-Dimethylimidazole)

HMDB0244082
     RDKit          3D
1,2-Dimethylimidazole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8456   -0.6955   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.7586   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -1.8240   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.4316    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.0659    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.3418    0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.7253    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -0.2129   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.0789    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.7137   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -2.0756    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.6065    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.9936    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    1.7613   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    2.4281   -0.3672 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  1  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0244082 (1,2-Dimethylimidazole)


  Mrv1652304272018232D          

  7  7  0  0  0  0            999 V2000
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244082

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=CN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3

> <INCHI_KEY>
GIWQSPITLQVMSG-UHFFFAOYSA-N

> <FORMULA>
C5H8N2

> <MOLECULAR_WEIGHT>
96.133

> <EXACT_MASS>
96.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.698328150134188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.20151658933333344

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.376358125016429

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
28.3502

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-imidazole, 1,2-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244082 (1,2-Dimethylimidazole)

HMDB0244082
     RDKit          3D
1,2-Dimethylimidazole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8456   -0.6955   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.7586   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -1.8240   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.4316    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.0659    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.3418    0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.7253    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -0.2129   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.0789    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.7137   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -2.0756    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.6065    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.9936    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    1.7613   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    2.4281   -0.3672 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  1  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0244082 (1,2-Dimethylimidazole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -2.306  -1.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.405  -1.246   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -1.060   0.770   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5                                                       
CONECT    7    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0244082 (1,2-Dimethylimidazole)

COMPND    HMDB0244082
HETATM    1  C1  UNL     1      -1.846  -0.695  -0.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.347  -0.759  -0.109  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.445  -1.824  -0.140  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.714  -1.432   0.005  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.696  -0.066   0.131  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.404   0.342   0.058  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.070   1.725   0.146  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.040  -0.213  -1.225  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.241  -0.079   0.603  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.272  -1.714  -0.165  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.566  -2.076   0.019  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.533   0.607   0.265  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.049   1.994   1.237  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.107   1.761  -0.225  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.613   2.428  -0.367  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7
CONECT    7   13   14   15
END
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SMILES for HMDB0244082 (1,2-Dimethylimidazole)

CN1C=CN=C1C
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INCHI for HMDB0244082 (1,2-Dimethylimidazole)

InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H8N2
Average Molecular Weight96.133
Monoisotopic Molecular Weight96.068748266
IUPAC Name1,2-dimethyl-1H-imidazole
Traditional Name1H-imidazole, 1,2-dimethyl-
CAS Registry NumberNot Available
SMILES
CN1C=CN=C1C
InChI Identifier
InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3
InChI KeyGIWQSPITLQVMSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
logP0.37ALOGPS
logP0.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)7.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.35 m³·mol⁻¹ChemAxon
Polarizability10.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+119.92630932474
DeepCCS[M-H]-117.99130932474
DeepCCS[M-2H]-153.56430932474
DeepCCS[M+Na]+128.14630932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+126.732859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-118.332859911
AllCCS[M+Na-2H]-121.732859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DimethylimidazoleCN1C=CN=C1C1675.9Standard polar33892256
1,2-DimethylimidazoleCN1C=CN=C1C1014.4Standard non polar33892256
1,2-DimethylimidazoleCN1C=CN=C1C1019.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethylimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-5cc481a85abab8ab923c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethylimidazole 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 - 1,2-Dimethylimidazole Orbitrap 2V, positive-QTOFsplash10-0002-9000000000-5208987f7a7cffbb659a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethylimidazole Orbitrap 2V, positive-QTOFsplash10-0002-9000000000-9b198f3985d4106163ca2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethylimidazole Orbitrap 3V, positive-QTOFsplash10-0002-9000000000-8ed6b75191d4f98570c22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethylimidazole Orbitrap 4V, positive-QTOFsplash10-052b-9000000000-27e900c3ae41d5d991f42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethylimidazole Orbitrap 4V, positive-QTOFsplash10-0a4j-9000000000-ba971ec0c8c743e046982020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethylimidazole Orbitrap 5V, positive-QTOFsplash10-0a4i-9000000000-e7ada0a2a3564f777b592020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethylimidazole n/a 6V, positive-QTOFsplash10-0a4i-9000000000-f3644ddde874671631bf2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 10V, Positive-QTOFsplash10-0002-9000000000-8a25656e53418b931b842019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 20V, Positive-QTOFsplash10-0002-9000000000-0bbff9372aac306a337c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 40V, Positive-QTOFsplash10-0006-9000000000-893ce3f0cfd4cc838d092019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 10V, Negative-QTOFsplash10-0002-9000000000-de65ad0fbe156fb557052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 20V, Negative-QTOFsplash10-0002-9000000000-e192f329761b60b8b9262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 40V, Negative-QTOFsplash10-0006-9000000000-9556a967e8fe1af82e572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 10V, Positive-QTOFsplash10-0002-9000000000-32c35649a0a74118eda12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 20V, Positive-QTOFsplash10-006y-9000000000-e244008310f5f231f7592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 40V, Positive-QTOFsplash10-014i-9000000000-6a98ead4ce493846ce352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 10V, Negative-QTOFsplash10-0002-9000000000-096ae552ca3da03831402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 20V, Negative-QTOFsplash10-0002-9000000000-e1612feaaf98a4c3dd7b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylimidazole 40V, Negative-QTOFsplash10-00kf-9000000000-0d072fc5df911671263d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID14857
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15617
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 ]