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Showing metabocard for Abametapir (HMDB0246854)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:52:01 UTC
Update Date2021-09-26 22:56:11 UTC
HMDB IDHMDB0246854
Secondary Accession NumbersNone
Metabolite Identification
Common NameAbametapir
DescriptionAbametapir, also known as HA44 or DMBP CPD, 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 Abametapir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Abametapir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Abametapir 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 HMDB0246854 (Abametapir)

  Mrv1652310201623012D          

 14 15  0  0  0  0            999 V2000
    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
    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -4.1250    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
    0.7145   -5.3625    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
    0.0000   -4.1250    0.0000 N   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  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
  5  8  1  0  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246854 (Abametapir)

HMDB0246854
     RDKit          3D
Abametapir
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.9490   -0.1562    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -0.1074    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.3031   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.2485   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.0123    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.0498    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.1311   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -0.0696   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.1717    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.2364   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.3462    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    0.2852    1.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.1693    1.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.1343    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.2893    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.3853   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -1.2192    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.4890   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.3996   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.3242   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.2194   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -0.2085   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.3042    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    1.3074    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.5371    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.2803    2.3936 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0246854 (Abametapir)

  Mrv1652310201623012D          

 14 15  0  0  0  0            999 V2000
    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
    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -4.1250    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
    0.7145   -5.3625    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
    0.0000   -4.1250    0.0000 N   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  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
  5  8  1  0  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246854

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(N=C1)C1=CC=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3

> <INCHI_KEY>
PTRATZCAGVBFIQ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2

> <MOLECULAR_WEIGHT>
184.242

> <EXACT_MASS>
184.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.308173217097377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5'-dimethyl-2,2'-bipyridine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.983669754

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7957277554247026

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
56.2188

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5'-dimethyl-2,2'-bipyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246854 (Abametapir)

HMDB0246854
     RDKit          3D
Abametapir
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.9490   -0.1562    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -0.1074    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.3031   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.2485   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.0123    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.0498    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.1311   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -0.0696   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.1717    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.2364   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.3462    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    0.2852    1.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.1693    1.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.1343    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.2893    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.3853   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -1.2192    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.4890   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.3996   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.3242   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.2194   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -0.2085   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.3042    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    1.3074    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.5371    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.2803    2.3936 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0246854 (Abametapir)

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334 -11.550   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    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246854 (Abametapir)

COMPND    HMDB0246854
HETATM    1  C1  UNL     1      -4.949  -0.156   0.437  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.463  -0.107   0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.886  -0.303  -0.919  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.484  -0.249  -0.986  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.712  -0.012   0.119  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.744   0.050   0.079  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.419  -0.131  -1.099  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.823  -0.070  -1.127  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.504   0.172   0.029  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.000   0.236  -0.006  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.799   0.346   1.180  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.470   0.285   1.191  1.00  0.00           N  
HETATM   13  N2  UNL     1      -1.376   0.169   1.298  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.687   0.134   1.449  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.300   0.289   1.383  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.439   0.385  -0.401  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.302  -1.219   0.413  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.504  -0.489  -1.786  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.044  -0.400  -1.938  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.915  -0.324  -2.034  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.312  -0.219  -2.084  1.00  0.00           H  
HETATM   22  H8  UNL     1       5.374  -0.209  -0.945  1.00  0.00           H  
HETATM   23  H9  UNL     1       5.413  -0.304   0.869  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.261   1.307   0.070  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.320   0.537   2.099  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.206   0.280   2.394  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   12   12   25
CONECT   13   14   14
CONECT   14   26
END
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SMILES for HMDB0246854 (Abametapir)

CC1=CC=C(N=C1)C1=CC=C(C)C=N1
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INCHI for HMDB0246854 (Abametapir)

InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HA44HMDB
5,5'-Dimethyl-2,2'-bipyridylHMDB
DMBP CPDHMDB
Chemical FormulaC12H12N2
Average Molecular Weight184.242
Monoisotopic Molecular Weight184.100048394
IUPAC Name5,5'-dimethyl-2,2'-bipyridine
Traditional Name5,5'-dimethyl-2,2'-bipyridine
CAS Registry NumberNot Available
SMILES
CC1=CC=C(N=C1)C1=CC=C(C)C=N1
InChI Identifier
InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3
InChI KeyPTRATZCAGVBFIQ-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • Methylpyridine
  • 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
Predicted Chromatographic Properties
Spectra
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 IDDB11932
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAbametapir
METLIN IDNot Available
PubChem Compound15664
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 ]