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Showing metabocard for 2-Phenylpyridine (HMDB0245295)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:22:55 UTC
Update Date2021-09-26 22:53:41 UTC
HMDB IDHMDB0245295
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Phenylpyridine
Description2-Phenylpyridine belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 2-Phenylpyridine has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, red tea, sweet oranges (Citrus sinensis), and black tea. This could make 2-phenylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-phenylpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Phenylpyridine 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 HMDB0245295 (2-Phenylpyridine)


  Mrv1652304272018332D          

 12 13  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245295 (2-Phenylpyridine)

HMDB0245295
     RDKit          3D
2-Phenylpyridine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.4482   -0.4140   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    0.8196   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.9671   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.0468   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.1588   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.8151    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -0.5383    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    0.7018    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.6581   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.3734   -0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -1.2570    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4527   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.5761   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.6160   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    1.9299   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.8040    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -1.3427    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.9127    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    2.6335   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -2.1109    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -2.4130    0.2167 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
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0245295 (2-Phenylpyridine)


  Mrv1652304272018332D          

 12 13  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245295

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C(C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H

> <INCHI_KEY>
VQGHOUODWALEFC-UHFFFAOYSA-N

> <FORMULA>
C11H9N

> <MOLECULAR_WEIGHT>
155.1959

> <EXACT_MASS>
155.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.38022880100966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylpyridine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.7886490766666667

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.427673738617539

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
48.6653

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245295 (2-Phenylpyridine)

HMDB0245295
     RDKit          3D
2-Phenylpyridine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.4482   -0.4140   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    0.8196   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.9671   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.0468   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.1588   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.8151    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -0.5383    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    0.7018    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.6581   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.3734   -0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -1.2570    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4527   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.5761   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.6160   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    1.9299   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.8040    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -1.3427    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.9127    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    2.6335   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -2.1109    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -2.4130    0.2167 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
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0245295 (2-Phenylpyridine)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.160   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.850   1.334   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6    7   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0245295 (2-Phenylpyridine)

COMPND    HMDB0245295
HETATM    1  C1  UNL     1       3.448  -0.414  -0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.879   0.820  -0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.513   0.967  -0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.679  -0.047  -0.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.757   0.159  -0.075  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.644  -0.815   0.323  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.009  -0.538   0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.512   0.702   0.101  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.598   1.658  -0.295  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.297   1.373  -0.370  1.00  0.00           N  
HETATM   11  C10 UNL     1       1.263  -1.257   0.098  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.638  -1.453  -0.013  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.524  -0.576  -0.505  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.541   1.616  -1.036  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.087   1.930  -0.828  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.293  -1.804   0.574  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.669  -1.343   0.728  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.569   0.913   0.168  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.009   2.633  -0.535  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.690  -2.111   0.422  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.094  -2.413   0.217  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   11   12   12   20
CONECT   12   21
END
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SMILES for HMDB0245295 (2-Phenylpyridine)

C1=CC=C(C=C1)C1=CC=CC=N1
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INCHI for HMDB0245295 (2-Phenylpyridine)

InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H9N
Average Molecular Weight155.1959
Monoisotopic Molecular Weight155.073499293
IUPAC Name2-phenylpyridine
Traditional Name2-phenylpyridine
CAS Registry NumberNot Available
SMILES
C1=CC=C(C=C1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H
InChI KeyVQGHOUODWALEFC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 2-phenylpyridine
  • 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 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
logP2.7ALOGPS
logP2.79ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)4.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.67 m³·mol⁻¹ChemAxon
Polarizability17.38 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]+131.130932474
DeepCCS[M-H]-127.53830932474
DeepCCS[M-2H]-165.01730932474
DeepCCS[M+Na]+140.55630932474
AllCCS[M+H]+136.732859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PhenylpyridineC1=CC=C(C=C1)C1=CC=CC=N12121.4Standard polar33892256
2-PhenylpyridineC1=CC=C(C=C1)C1=CC=CC=N11389.2Standard non polar33892256
2-PhenylpyridineC1=CC=C(C=C1)C1=CC=CC=N11409.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-0900000000-05afb076faca27df28d32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpyridine 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 - 2-Phenylpyridine LC-ESI-QFT 19V, positive-QTOFsplash10-0a4i-2900000000-ee4a41f8f551358268e22020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylpyridine 61V, Positive-QTOFsplash10-0a4i-2900000000-ee4a41f8f551358268e22021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-b17097aafe63909052782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 20V, Positive-QTOFsplash10-0a4i-0900000000-bb772db131e3a79f73332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 40V, Positive-QTOFsplash10-0zi0-4900000000-0b735c536c03abc8175f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 10V, Negative-QTOFsplash10-0udi-0900000000-033fa7df1c265b6f38192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 20V, Negative-QTOFsplash10-0udi-0900000000-3a23be5b284cbedaa6092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 40V, Negative-QTOFsplash10-0udi-3900000000-61fb822aa2e33a818a072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-c96b9f679f0b9bcb25572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 20V, Positive-QTOFsplash10-0a4i-0900000000-a39dc1300f91519bf2302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 40V, Positive-QTOFsplash10-0zi0-2900000000-93ef4dc9c36cab71a1442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 10V, Negative-QTOFsplash10-0udi-0900000000-dad8c928447125c7059a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 20V, Negative-QTOFsplash10-0udi-0900000000-dad8c928447125c7059a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpyridine 40V, Negative-QTOFsplash10-0udi-0900000000-136563b032c203876d532021-10-12Wishart 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 IDFDB004404
KNApSAcK IDNot Available
Chemspider ID13286
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Phenylpyridine
METLIN IDNot Available
PubChem CompoundNot Available
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 ]