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Showing metabocard for 2-Methyl-6-(2-phenylethenyl)pyridine (HMDB0258284)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:38:46 UTC
Update Date2021-09-26 23:15:04 UTC
HMDB IDHMDB0258284
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-6-(2-phenylethenyl)pyridine
Description2-methyl-6-(2-phenylethenyl)pyridine belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 2-methyl-6-(2-phenylethenyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-6-(2-phenylethenyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-6-(2-phenylethenyl)pyridine 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 HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)


  Mrv1652309112121392D          

 15 16  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
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3D MOL for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)

HMDB0258284
     RDKit          3D
2-Methyl-6-(2-phenylethenyl)pyridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.0689   -1.4032    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -0.3856    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    0.5433   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.5062   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.4874   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.5633   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.6185   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -0.2150   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.2306   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.1636    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -1.2151    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.2818   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.6615   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.6959   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -0.3513    0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.9870    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -2.2858    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -1.6917    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.5436   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    2.2366   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    2.2180   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.3752   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.9725    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.8824    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -1.9472    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -0.2952   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548    1.3988   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.4596   -1.4416 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
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
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3D SDF for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)


  Mrv1652309112121392D          

 15 16  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258284

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(C=CC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3

> <INCHI_KEY>
SISOFUCTXZKSOQ-UHFFFAOYSA-N

> <FORMULA>
C14H13N

> <MOLECULAR_WEIGHT>
195.265

> <EXACT_MASS>
195.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12772585243963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-(2-phenylethenyl)pyridine

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.4604457013333327

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.390309391938575

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
63.50030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(2-phenylethenyl)pyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)

HMDB0258284
     RDKit          3D
2-Methyl-6-(2-phenylethenyl)pyridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.0689   -1.4032    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -0.3856    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    0.5433   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.5062   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.4874   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.5633   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.6185   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -0.2150   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.2306   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.1636    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -1.2151    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.2818   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.6615   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.6959   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -0.3513    0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.9870    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -2.2858    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -1.6917    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.5436   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    2.2366   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    2.2180   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.3752   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.9725    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.8824    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -1.9472    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -0.2952   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548    1.3988   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.4596   -1.4416 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
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)

COMPND    HMDB0258284
HETATM    1  C1  UNL     1      -4.069  -1.403   1.229  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.394  -0.386   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.133   0.543  -0.326  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.559   1.506  -1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.161   1.487  -1.196  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.420   0.563  -0.499  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.041   0.619  -0.628  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.830  -0.215  -0.006  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.283  -0.231  -0.078  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.030  -1.164   0.626  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.399  -1.215   0.588  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.040  -0.282  -0.196  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.334   0.661  -0.911  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.936   0.696  -0.858  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.037  -0.351   0.269  1.00  0.00           N  
HETATM   16  H1  UNL     1      -4.996  -0.987   1.710  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.402  -2.286   0.652  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.408  -1.692   2.096  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.232   0.544  -0.263  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.145   2.237  -1.681  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.671   2.218  -1.810  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.481   1.375  -1.259  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.359  -0.972   0.628  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.485  -1.882   1.233  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.971  -1.947   1.141  1.00  0.00           H  
HETATM   26  H11 UNL     1       6.123  -0.295  -0.248  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.855   1.399  -1.532  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.458   1.460  -1.442  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   15   15
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
END
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SMILES for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)

CC1=CC=CC(C=CC2=CC=CC=C2)=N1
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INCHI for HMDB0258284 (2-Methyl-6-(2-phenylethenyl)pyridine)

InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H13N
Average Molecular Weight195.265
Monoisotopic Molecular Weight195.104799423
IUPAC Name2-methyl-6-(2-phenylethenyl)pyridine
Traditional Name2-methyl-6-(2-phenylethenyl)pyridine
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(C=CC2=CC=CC=C2)=N1
InChI Identifier
InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3
InChI KeySISOFUCTXZKSOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Methylpyridine
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • 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
logP4.11ALOGPS
logP3.46ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)5.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.5 m³·mol⁻¹ChemAxon
Polarizability23.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.13930932474
DeepCCS[M-H]-141.78130932474
DeepCCS[M-2H]-176.7830932474
DeepCCS[M+Na]+151.7230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-6-(2-phenylethenyl)pyridineCC1=CC=CC(C=CC2=CC=CC=C2)=N12511.8Standard polar33892256
2-Methyl-6-(2-phenylethenyl)pyridineCC1=CC=CC(C=CC2=CC=CC=C2)=N11743.0Standard non polar33892256
2-Methyl-6-(2-phenylethenyl)pyridineCC1=CC=CC(C=CC2=CC=CC=C2)=N11833.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-6-(2-phenylethenyl)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ke-1900000000-a7b8cb83b11d1ce14a392021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-6-(2-phenylethenyl)pyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID205354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound235382
PDB IDNot Available
ChEBI ID93178
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 ]