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Showing metabocard for 2-Phenylimidazole (HMDB0245293)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:22:49 UTC
Update Date2021-09-26 22:53:41 UTC
HMDB IDHMDB0245293
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Phenylimidazole
Description2-Phenylimidazole belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on 2-Phenylimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-phenylimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Phenylimidazole 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 HMDB0245293 (2-Phenylimidazole)


  Mrv0541 05041409382D          

 11 12  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245293 (2-Phenylimidazole)

HMDB0245293
     RDKit          3D
2-Phenylimidazole
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.1170   -0.2288    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.9393    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.0087    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.0953   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.0506   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.0588   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.6638   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    0.6616   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9941    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.2561   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -1.3452   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.2369    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.8153    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.9344    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -1.2730   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.3098    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.9294    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.1159   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -2.2681   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11  1  1  0
  9  5  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0245293 (2-Phenylimidazole)


  Mrv0541 05041409382D          

 11 12  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245293

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=CN=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)

> <INCHI_KEY>
ZCUJYXPAKHMBAZ-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.1732

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.66638905572574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-1H-imidazole

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.879546042333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.672530400037829

> <JCHEM_PKA_STRONGEST_BASIC>
6.304483227521138

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
54.114399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245293 (2-Phenylimidazole)

HMDB0245293
     RDKit          3D
2-Phenylimidazole
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.1170   -0.2288    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.9393    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.0087    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.0953   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.0506   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.0588   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.6638   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    0.6616   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9941    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.2561   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -1.3452   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.2369    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.8153    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.9344    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -1.2730   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.3098    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.9294    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.1159   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -2.2681   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11  1  1  0
  9  5  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0245293 (2-Phenylimidazole)

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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4    5    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    6    9                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0245293 (2-Phenylimidazole)

COMPND    HMDB0245293
HETATM    1  C1  UNL     1      -3.117  -0.229   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.437   0.939   0.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.046   1.009   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.315  -0.095  -0.002  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.150  -0.051  -0.108  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.967  -1.059  -0.464  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.247  -0.664  -0.454  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.249   0.662  -0.072  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.964   0.994   0.128  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.002  -1.256  -0.281  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.384  -1.345  -0.195  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.192  -0.237   0.271  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.025   1.815   0.767  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.547   1.934   0.601  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.119  -1.273  -0.700  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.107   1.310   0.045  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.578   1.929   0.428  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.410  -2.116  -0.576  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.905  -2.268  -0.418  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    4   14
CONECT    4    5   10
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0245293 (2-Phenylimidazole)

N1C=CN=C1C1=CC=CC=C1
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INCHI for HMDB0245293 (2-Phenylimidazole)

InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H8N2
Average Molecular Weight144.1732
Monoisotopic Molecular Weight144.068748266
IUPAC Name2-phenyl-1H-imidazole
Traditional Name1H-imidazole, 2-phenyl-
CAS Registry NumberNot Available
SMILES
N1C=CN=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
InChI KeyZCUJYXPAKHMBAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 2-phenylimidazole
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
logP1.99ALOGPS
logP1.88ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)12.67ChemAxon
pKa (Strongest Basic)6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.11 m³·mol⁻¹ChemAxon
Polarizability15.67 ųChemAxon
Number of Rings2ChemAxon
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]+128.54430932474
DeepCCS[M-H]-125.72130932474
DeepCCS[M-2H]-162.17630932474
DeepCCS[M+Na]+137.57330932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+134.732859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-130.132859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PhenylimidazoleN1C=CN=C1C1=CC=CC=C12136.2Standard polar33892256
2-PhenylimidazoleN1C=CN=C1C1=CC=CC=C11410.6Standard non polar33892256
2-PhenylimidazoleN1C=CN=C1C1=CC=CC=C11634.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Phenylimidazole,1TMS,isomer #1C[Si](C)(C)N1C=CN=C1C1=CC=CC=C11538.3Semi standard non polar33892256
2-Phenylimidazole,1TMS,isomer #1C[Si](C)(C)N1C=CN=C1C1=CC=CC=C11628.7Standard non polar33892256
2-Phenylimidazole,1TMS,isomer #1C[Si](C)(C)N1C=CN=C1C1=CC=CC=C11877.3Standard polar33892256
2-Phenylimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CN=C1C1=CC=CC=C11778.8Semi standard non polar33892256
2-Phenylimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CN=C1C1=CC=CC=C11817.5Standard non polar33892256
2-Phenylimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CN=C1C1=CC=CC=C12027.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2900000000-ece21d74b22599037fda2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylimidazole 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 - 2-Phenylimidazole 10V, Positive-QTOFsplash10-0002-0900000000-95bbe2b7dfc9b9638ba02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylimidazole 20V, Positive-QTOFsplash10-0002-0900000000-d5076149601866e034be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylimidazole 40V, Positive-QTOFsplash10-0f76-9200000000-bdb2877ef8ced53f00092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylimidazole 10V, Negative-QTOFsplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylimidazole 20V, Negative-QTOFsplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylimidazole 40V, Negative-QTOFsplash10-0006-9400000000-1d4768b64c02aed2a9562021-10-12Wishart 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 ID62795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69591
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 ]