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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:04 UTC

Update Date

2022-03-07 02:53:32 UTC

HMDB ID

HMDB0032981

Secondary Accession Numbers

HMDB32981

Metabolite Identification

Common Name

2,3-Diphenylpyrazine

Description

2,3-Diphenylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on 2,3-Diphenylpyrazine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032981
     RDKit          3D
2,3-Diphenylpyrazine
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4934   -2.4798   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.0019   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.7255   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.1040    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.4311    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.5030    0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    3.7476    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    3.9253    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.8543    0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.6007    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.4065    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.5970    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.7167    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.8636   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -0.8797   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    0.2503   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.3922    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6516    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -3.4800   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -2.6568   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -0.3646   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    4.5521    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    4.9366    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.4994    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -2.4922    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -2.7342   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.0228   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    1.0089   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.2615    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.0239    1.8770 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 10  5  1  0
 16 11  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END


  Mrv0541 05061306502D          

 18 20  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032981

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-12H

> <INCHI_KEY>
PTZIVVDMBCVSMR-UHFFFAOYSA-N

> <FORMULA>
C16H12N2

> <MOLECULAR_WEIGHT>
232.2799

> <EXACT_MASS>
232.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.127087137533582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenylpyrazine

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.604052337333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4862632239293049

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
71.27260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diphenylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032981
     RDKit          3D
2,3-Diphenylpyrazine
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4934   -2.4798   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.0019   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.7255   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.1040    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.4311    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.5030    0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    3.7476    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    3.9253    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.8543    0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.6007    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.4065    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.5970    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.7167    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.8636   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -0.8797   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    0.2503   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.3922    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6516    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -3.4800   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -2.6568   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -0.3646   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    4.5521    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    4.9366    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.4994    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -2.4922    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -2.7342   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.0228   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    1.0089   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.2615    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.0239    1.8770 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 10  5  1  0
 16 11  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13    7    8   15                                                  
CONECT   14    9   10   16                                                  
CONECT   15   13   16   17                                                  
CONECT   16   14   15   18                                                  
CONECT   17   11   15                                                       
CONECT   18   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0032981
HETATM    1  C1  UNL     1       2.493  -2.480  -0.004  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.697  -2.002  -1.019  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.147  -0.725  -0.959  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.375   0.104   0.110  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.830   1.431   0.218  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.675   2.503   0.278  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.177   3.748   0.379  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.196   3.925   0.420  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.012   2.854   0.359  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.534   1.601   0.258  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.361   0.407   0.187  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.356  -0.597   1.120  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.146  -1.717   1.034  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.996  -1.864  -0.035  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.036  -0.880  -0.999  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.226   0.250  -0.894  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.172  -0.392   1.109  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.727  -1.652   1.072  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.928  -3.480  -0.044  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.517  -2.657  -1.861  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.521  -0.365  -1.769  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.879   4.552   0.423  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.551   4.937   0.501  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.692  -0.499   1.970  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.118  -2.492   1.788  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.639  -2.734  -0.143  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.716  -1.023  -1.830  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.276   1.009  -1.664  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.362   0.261   1.970  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.356  -2.024   1.877  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    4   21
CONECT    4    5   17
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
CONECT   17   18   18   29
CONECT   18   30
END

HMDB0032981
     RDKit          3D
2,3-Diphenylpyrazine
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4934   -2.4798   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.0019   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.7255   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.1040    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.4311    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.5030    0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    3.7476    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    3.9253    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.8543    0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.6007    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.4065    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.5970    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.7167    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.8636   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -0.8797   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    0.2503   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.3922    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6516    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -3.4800   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -2.6568   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -0.3646   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    4.5521    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    4.9366    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.4994    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -2.4922    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -2.7342   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.0228   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    1.0089   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.2615    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.0239    1.8770 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 10  5  1  0
 16 11  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
23-Diphenyl-pyrazine	HMDB

Chemical Formula

C₁₆H₁₂N₂

Average Molecular Weight

232.2799

Monoisotopic Molecular Weight

232.100048394

IUPAC Name

2,3-diphenylpyrazine

Traditional Name

2,3-diphenylpyrazine

CAS Registry Number

1588-89-2

SMILES

C1=CC=C(C=C1)C1=C(N=CC=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H12N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-12H

InChI Key

PTZIVVDMBCVSMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Benzenoid
Pyrazine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032981)
Cell membrane (HMDB: HMDB0032981)

Source

Exogenous

Exogenous (HMDB: HMDB0032981)

Food

Food (HMDB: HMDB0032981)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032981)

Biological role

Nutrient (HMDB: HMDB0032981)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.38	ALOGPS
logP	3.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.27 m³·mol⁻¹	ChemAxon
Polarizability	25.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.277	31661259
DarkChem	[M-H]-	153.105	31661259
DeepCCS	[M+H]+	158.275	30932474
DeepCCS	[M-H]-	155.917	30932474
DeepCCS	[M-2H]-	188.86	30932474
DeepCCS	[M+Na]+	164.368	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.36 minutes	32390414
Predicted by Siyang on May 30, 2022	16.0208 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2564.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	552.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	361.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	614.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	514.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	64.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1582.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	481.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1202.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	465.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	270.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	21.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diphenylpyrazine	C1=CC=C(C=C1)C1=C(N=CC=N1)C1=CC=CC=C1	3000.0	Standard polar	33892256
2,3-Diphenylpyrazine	C1=CC=C(C=C1)C1=C(N=CC=N1)C1=CC=CC=C1	2048.2	Standard non polar	33892256
2,3-Diphenylpyrazine	C1=CC=C(C=C1)C1=C(N=CC=N1)C1=CC=CC=C1	1983.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diphenylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-0690000000-c85f0662baacc1e73430	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diphenylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Positive-QTOF	splash10-001i-0090000000-f0d9b2d5d65f962e0766	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Positive-QTOF	splash10-001i-0090000000-84778c604f9f6c13d952	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Positive-QTOF	splash10-004i-1910000000-92906a732d0bf13356b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Negative-QTOF	splash10-001i-0090000000-7dd43ee01d8632ee5924	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Negative-QTOF	splash10-001i-0090000000-3f9a9e0876d3a65c2763	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Negative-QTOF	splash10-003r-2890000000-4cbaab10cbefc5cee8d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Positive-QTOF	splash10-001i-0090000000-1cd052f60e6f1a720dcf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Positive-QTOF	splash10-001i-0090000000-1cd052f60e6f1a720dcf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Positive-QTOF	splash10-001i-0950000000-6d02758e9b0a12105dd0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Negative-QTOF	splash10-001i-0090000000-94c5da06ce8c24221fb4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Negative-QTOF	splash10-001i-0090000000-94c5da06ce8c24221fb4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Negative-QTOF	splash10-0059-0790000000-2cdd77a767784f853175	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010968

KNApSAcK ID

Not Available

Chemspider ID

213276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

243907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3-Diphenylpyrazine (HMDB0032981)

MOL for HMDB0032981 (2,3-Diphenylpyrazine)

3D MOL for HMDB0032981 (2,3-Diphenylpyrazine)

3D SDF for HMDB0032981 (2,3-Diphenylpyrazine)

3D-SDF for HMDB0032981 (2,3-Diphenylpyrazine)

PDB for HMDB0032981 (2,3-Diphenylpyrazine)

3D PDB for HMDB0032981 (2,3-Diphenylpyrazine)

SMILES for HMDB0032981 (2,3-Diphenylpyrazine)

INCHI for HMDB0032981 (2,3-Diphenylpyrazine)

Structure for HMDB0032981 (2,3-Diphenylpyrazine)

3D Structure for HMDB0032981 (2,3-Diphenylpyrazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra