Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:27:16 UTC

Update Date

2022-03-06 23:24:14 UTC

HMDB ID

HMDB0245379

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2':6',2''-Terpyridine

Description

2,2':6',2''-Terpyridine, also known as 2,2',2''-tripyridyl or 2,6-bis(2-pyridyl)pyridine, belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review very few articles have been published on 2,2':6',2''-Terpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2':6',2''-terpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2':6',2''-Terpyridine 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

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

HMDB0245379
     RDKit          3D
2,2':6',2''-Terpyridine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.7197   -1.2303    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -1.6179    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.0840    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.1824    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.3736   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2725   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    1.8361   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.4526   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.5638   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.1805   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.6837   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.2935   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.5988    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.0803    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.6995    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    0.0464   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    0.1497   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.3316    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -1.6463    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -2.3286    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.3758    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.5304   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.5350   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.9151   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.3934   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    0.6906   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -0.8994    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.7839    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -0.0579    0.0631 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 16  5  1  0
 15 10  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END


  Mrv1652309112100272D          

 18 20  0  0  0  0            999 V2000
   -0.7145   -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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245379

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H

> <INCHI_KEY>
DRGAZIDRYFYHIJ-UHFFFAOYSA-N

> <FORMULA>
C15H11N3

> <MOLECULAR_WEIGHT>
233.274

> <EXACT_MASS>
233.095297366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.554827219714674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(pyridin-2-yl)-2,2'-bipyridine

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.1580805616666665

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.264160849582949

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
68.37170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpyridine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245379
     RDKit          3D
2,2':6',2''-Terpyridine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.7197   -1.2303    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -1.6179    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.0840    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.1824    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.3736   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2725   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    1.8361   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.4526   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.5638   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.1805   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.6837   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.2935   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.5988    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.0803    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.6995    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    0.0464   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    0.1497   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.3316    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -1.6463    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -2.3286    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.3758    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.5304   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.5350   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.9151   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.3934   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    0.6906   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -0.8994    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.7839    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -0.0579    0.0631 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 16  5  1  0
 15 10  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END

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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0245379
HETATM    1  C1  UNL     1      -4.720  -1.230   1.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.462  -1.618   1.853  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.350  -1.084   1.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.502  -0.182   0.189  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.299   0.374  -0.460  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.475   1.272  -1.498  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.410   1.836  -2.156  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.868   1.453  -1.719  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.030   0.564  -0.693  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.364   0.181  -0.257  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.495   0.684  -0.845  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.745   0.294  -0.401  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.873  -0.599   0.629  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.718  -1.080   1.192  1.00  0.00           C  
HETATM   15  N1  UNL     1       2.525  -0.700   0.759  1.00  0.00           N  
HETATM   16  N2  UNL     1      -0.071   0.046  -0.089  1.00  0.00           N  
HETATM   17  N3  UNL     1      -3.731   0.150  -0.188  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.853  -0.332   0.374  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.596  -1.646   1.898  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.353  -2.329   2.674  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.361  -1.376   1.562  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.506   1.530  -1.791  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.570   2.535  -2.962  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.671   1.915  -2.258  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.465   1.393  -1.665  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.656   0.691  -0.865  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.866  -0.899   0.971  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.833  -1.784   2.005  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.852  -0.058   0.063  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   16
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   24
CONECT    9   10   16   16
CONECT   10   11   11   15
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   17   18   18
CONECT   18   29
END

HMDB0245379
     RDKit          3D
2,2':6',2''-Terpyridine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.7197   -1.2303    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -1.6179    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.0840    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.1824    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.3736   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2725   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    1.8361   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.4526   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.5638   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.1805   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.6837   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.2935   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.5988    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.0803    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.6995    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    0.0464   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    0.1497   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.3316    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -1.6463    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -2.3286    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.3758    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.5304   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.5350   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.9151   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.3934   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    0.6906   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -0.8994    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.7839    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -0.0579    0.0631 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 16  5  1  0
 15 10  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',2''-Terpyridine	ChEBI
2,2',2''-Terpyridyl	ChEBI
2,2',2''-Tripyridine	ChEBI
2,2',2''-Tripyridyl	ChEBI
2,6-Bis(2-pyridyl)pyridine	ChEBI
2,6-Di(pyridin-2-yl)pyridine	ChEBI
[2,2';6',2'']terpyridine	ChEBI
alpha,Alpha',alpha''-terpyridine	ChEBI
alpha,Alpha',alpha''-tripyridyl	ChEBI
Terpy	ChEBI
Tripyridine	ChEBI
Tripyridyl	ChEBI
a,Alpha',alpha''-terpyridine	Generator
Α,alpha',alpha''-terpyridine	Generator
a,Alpha',alpha''-tripyridyl	Generator
Α,alpha',alpha''-tripyridyl	Generator
2,2',2''-Terpyridine diperchlorate	HMDB

Chemical Formula

C₁₅H₁₁N₃

Average Molecular Weight

233.274

Monoisotopic Molecular Weight

233.095297366

IUPAC Name

6-(pyridin-2-yl)-2,2'-bipyridine

Traditional Name

terpyridine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H

InChI Key

DRGAZIDRYFYHIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

terpyridines (CHEBI:245199 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	2.78	ALOGPS
logP	3.16	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.37 m³·mol⁻¹	ChemAxon
Polarizability	25.55 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
DeepCCS	[M+H]+	155.407	30932474
DeepCCS	[M-H]-	153.011	30932474
DeepCCS	[M-2H]-	185.896	30932474
DeepCCS	[M+Na]+	161.459	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	150.5	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	155.1	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2':6',2''-Terpyridine	C1=CC=C(N=C1)C1=CC=CC(=N1)C1=CC=CC=N1	3053.2	Standard polar	33892256
2,2':6',2''-Terpyridine	C1=CC=C(N=C1)C1=CC=CC(=N1)C1=CC=CC=N1	2326.7	Standard non polar	33892256
2,2':6',2''-Terpyridine	C1=CC=C(N=C1)C1=CC=CC(=N1)C1=CC=CC=N1	2218.0	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 - 2,2':6',2''-Terpyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1390000000-3915f679477e85f44f63	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2':6',2''-Terpyridine 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 - 2,2':6',2''-Terpyridine 10V, Positive-QTOF	splash10-001i-0090000000-8132c852bd60ed7856bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2':6',2''-Terpyridine 20V, Positive-QTOF	splash10-001i-0090000000-aeb45450dd61e316c257	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2':6',2''-Terpyridine 40V, Positive-QTOF	splash10-05o0-0960000000-4ef3f3f288023e2f7a03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2':6',2''-Terpyridine 10V, Negative-QTOF	splash10-001i-0090000000-0dba66cea433a1f8c258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2':6',2''-Terpyridine 20V, Negative-QTOF	splash10-001i-0090000000-0dba66cea433a1f8c258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2':6',2''-Terpyridine 40V, Negative-QTOF	splash10-003r-0920000000-aa40d4b21b215cfbf0f2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70848

PDB ID

Not Available

ChEBI ID

245199

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

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 ]

Showing metabocard for 2,2':6',2''-Terpyridine (HMDB0245379)

MOL for HMDB0245379 (2,2':6',2''-Terpyridine)

3D MOL for HMDB0245379 (2,2':6',2''-Terpyridine)

3D SDF for HMDB0245379 (2,2':6',2''-Terpyridine)

3D-SDF for HMDB0245379 (2,2':6',2''-Terpyridine)

PDB for HMDB0245379 (2,2':6',2''-Terpyridine)

3D PDB for HMDB0245379 (2,2':6',2''-Terpyridine)

SMILES for HMDB0245379 (2,2':6',2''-Terpyridine)

INCHI for HMDB0245379 (2,2':6',2''-Terpyridine)

Structure for HMDB0245379 (2,2':6',2''-Terpyridine)

3D Structure for HMDB0245379 (2,2':6',2''-Terpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra