Showing metabocard for 2,6-Pyridinedicarboxylic acid (MMDBc0000668)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:19 UTC
Update Date2024-10-07 03:18:05 UTC
Metabolite IDMMDBc0000668
Metabolite Identification
Common Name2,6-Pyridinedicarboxylic acid
Description2,6-Pyridinedicarboxylic acid is used in sterilising solns. to control the growth of microorganisms in food products.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9209a6c2d0>


  Mrv0541 02231217342D          

 12 12  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   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
    2.8579    0.0000    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9209a6c2d0>

HMDB0033161
     RDKit          3D
2,6-Pyridinedicarboxylic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.1519    2.2178    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.9465    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.3300    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.1738    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.1960    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9315   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -1.2557   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    0.1210   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.7939   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.1111   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    2.1755   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.7980   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.7528    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.7439    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0362   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.8467   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    2.5895    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 11 17  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9209a6c2d0>


  Mrv0541 02231217342D          

 12 12  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   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
    2.8579    0.0000    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000668

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <INCHI_KEY>
WJJMNDUMQPNECX-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4

> <MOLECULAR_WEIGHT>
167.1189

> <EXACT_MASS>
167.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.571938589663489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.8424398563333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.991217267638345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.240665380380044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4986114606290792

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
37.6695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipicolinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9209a6c2d0>

HMDB0033161
     RDKit          3D
2,6-Pyridinedicarboxylic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.1519    2.2178    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.9465    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.3300    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.1738    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.1960    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9315   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -1.2557   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    0.1210   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.7939   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.1111   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    2.1755   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.7980   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.7528    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.7439    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0362   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.8467   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    2.5895    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 11 17  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9209a6c2d0>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for #<Metabolite:0x00007f9209a6c2d0>

COMPND    HMDB0033161
HETATM    1  O1  UNL     1       2.152   2.218   0.596  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.224   0.947   0.575  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.425   0.330   0.891  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.039   0.174   0.218  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.097  -1.196   0.189  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.016  -1.931  -0.146  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.178  -1.256  -0.449  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.233   0.121  -0.419  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.481   0.794  -0.746  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.487   0.111  -1.050  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.580   2.175  -0.729  1.00  0.00           O  
HETATM   12  N1  UNL     1      -0.110   0.798  -0.083  1.00  0.00           N  
HETATM   13  H1  UNL     1       4.122   0.753   1.490  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.023  -1.744   0.430  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.017  -3.036  -0.173  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.063  -1.847  -0.716  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.950   2.589   0.122  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   12
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   17
END
Download

SMILES for #<Metabolite:0x00007f9209a6c2d0>

OC(=O)C1=CC=CC(=N1)C(O)=O
Download

INCHI for #<Metabolite:0x00007f9209a6c2d0>

InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Download
Synonyms
ValueSource
2,6-DicarboxypyridineChEBI
2,6-Dipicolinic acidChEBI
PYRIDINE-2,6-dicarboxylIC ACIDChEBI
2,6-DipicolinateGenerator
PYRIDINE-2,6-dicarboxylateGenerator
2,6-PyridinedicarboxylateGenerator
2,6-Pyridine dicarboxylateMeSH
3,4-PyridinedicarboxylateMeSH
Dipicolinic acidMeSH
Dipicolinic acid, calcium saltMeSH
Dipicolinic acid, dipotassium saltMeSH
Dipicolinic acid, disodium saltMeSH
Dipicolinic acid, monosodium saltMeSH
Dipicolinic acid, zinc saltMeSH
Zinc dipicolinateMeSH
DipicolinateHMDB, Generator
2,6-Pyridinedicarboxylic acidChEBI
Molecular FormulaC7H5NO4
Average Mass167.1189
Monoisotopic Mass167.021857653
IUPAC Namepyridine-2,6-dicarboxylic acid
Traditional Namedipicolinic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC(=N1)C(O)=O
InChI Identifier
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChI KeyWJJMNDUMQPNECX-UHFFFAOYSA-N