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Showing metabocard for 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid (HMDB0247391)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:23:57 UTC
Update Date2021-09-26 22:57:03 UTC
HMDB IDHMDB0247391
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
Description6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid, also known as 5-carboxy-pirfenidone, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 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 HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)


  Mrv1652309112102242D          

 16 17  0  0  0  0            999 V2000
    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 C   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   -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   -0.4125    0.0000 N   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 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
    2.1434   -0.4125    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
  4  7  1  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)

HMDB0247391
     RDKit          3D
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.1885    0.3586   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    0.1709   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    0.1104   -0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.0149   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.1939    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.3341    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.2641    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.3958    2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.0611    0.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    0.0091   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.9507   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    0.9782   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.0403   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9110    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.9199    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0727   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551    0.1786   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -0.2486    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.5003    3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.6761   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    1.7212   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.0881   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.6520    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.6812    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.2377   -1.4908 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 16  4  2  0
 15 10  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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3D SDF for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)


  Mrv1652309112102242D          

 16 17  0  0  0  0            999 V2000
    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 C   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   -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   -0.4125    0.0000 N   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 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
    2.1434   -0.4125    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
  4  7  1  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247391

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)

> <INCHI_KEY>
PETUTZMMIOWORO-UHFFFAOYSA-N

> <FORMULA>
C12H9NO3

> <MOLECULAR_WEIGHT>
215.208

> <EXACT_MASS>
215.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.319053271000076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.3335502863333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3877347588555886

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6696381359911547

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
58.7188

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxo-1-phenylpyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)

HMDB0247391
     RDKit          3D
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.1885    0.3586   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    0.1709   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    0.1104   -0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.0149   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.1939    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.3341    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.2641    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.3958    2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.0611    0.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    0.0091   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.9507   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    0.9782   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.0403   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9110    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.9199    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0727   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551    0.1786   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -0.2486    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.5003    3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.6761   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    1.7212   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.0881   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.6520    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.6812    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.2377   -1.4908 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 16  4  2  0
 15 10  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)

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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)

COMPND    HMDB0247391
HETATM    1  O1  UNL     1      -3.188   0.359  -2.253  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.482   0.171  -1.050  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.805   0.110  -0.657  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.426   0.015  -0.058  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.694  -0.194   1.279  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.659  -0.334   2.171  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.359  -0.264   1.716  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.552  -0.396   2.555  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.069  -0.061   0.417  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.274   0.009  -0.039  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.746   0.951  -0.926  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.066   0.978  -1.341  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.951   0.040  -0.860  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.509  -0.911   0.026  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.171  -0.920   0.431  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.102   0.073  -0.434  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.555   0.179  -1.338  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.728  -0.249   1.633  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.885  -0.500   3.234  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.069   1.676  -1.300  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.428   1.721  -2.038  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.978   0.088  -1.204  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.205  -1.652   0.406  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.878  -1.681   1.122  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.875   0.238  -1.491  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   16   16
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15   23
CONECT   15   24
CONECT   16   25
END
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SMILES for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)

OC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C1
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INCHI for HMDB0247391 (6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid)

InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)
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Synonyms
ValueSource
6-oxo-1-Phenyl-1,6-dihydropyridine-3-carboxylateGenerator
5-Carboxy-pirfenidoneHMDB
Chemical FormulaC12H9NO3
Average Molecular Weight215.208
Monoisotopic Molecular Weight215.058243154
IUPAC Name6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
Traditional Name6-oxo-1-phenylpyridine-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChI KeyPETUTZMMIOWORO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
  • Pyridine carboxylic acid
  • Dihydropyridine
  • Pyridinone
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydropyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
PropertyValueSource
logP1.09ALOGPS
logP1.33ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.72 m³·mol⁻¹ChemAxon
Polarizability21.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.96230932474
DeepCCS[M-H]-145.56630932474
DeepCCS[M-2H]-178.84530932474
DeepCCS[M+Na]+153.87430932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+150.132859911
AllCCS[M+Na]+151.232859911
AllCCS[M-H]-146.632859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-146.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0238 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1017.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid108.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid339.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)63.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid734.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid293.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1029.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate342.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA169.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water103.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acidOC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C13149.7Standard polar33892256
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acidOC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C11999.7Standard non polar33892256
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acidOC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C12192.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0lkj-0910000000-7579841713db949d0fd32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 10V, Positive-QTOFsplash10-014i-0390000000-696cd132abf56857c96d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 20V, Positive-QTOFsplash10-00kb-0930000000-68c15967abfb4c3ce4732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 40V, Positive-QTOFsplash10-0fk9-2900000000-a64f4d321c21105df97a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 10V, Negative-QTOFsplash10-03k9-0690000000-88b05cc932c015afeabb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 20V, Negative-QTOFsplash10-00di-0930000000-fd863211a7f308a6f1a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid 40V, Negative-QTOFsplash10-014l-3900000000-0eeb2ca23b6bb0de7c312021-10-12Wishart 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 ID10161279
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11988812
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 ]