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Showing metabocard for 4-(2-Aminophenyl)-2,4-dioxobutanoic acid (HMDB0000978)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:21 UTC
HMDB IDHMDB0000978
Secondary Accession Numbers
  • HMDB00978
Metabolite Identification
Common Name4-(2-Aminophenyl)-2,4-dioxobutanoic acid
Description4-(2-Aminophenyl)-2,4-dioxobutanoic acid, also known as 2-amino-alpha,gamma-dioxobenzenebutanoic acid, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(2-Aminophenyl)-2,4-dioxobutanoic acid is a strong basic compound (based on its pKa). 4-(2-Aminophenyl)-2,4-dioxobutanoic acid is a substrate for Kynurenine/alpha-aminoadipate aminotransferase mitochondrial. 4-(2-Aminophenyl)-2,4-dioxobutanoic acid exists in all living species, ranging from bacteria to humans. 4-(2-aminophenyl)-2,4-dioxobutanoic acid and L-glutamic acid can be biosynthesized from L-kynurenine and oxoglutaric acid through the action of the enzyme kynurenine/alpha-aminoadipate aminotransferase, mitochondrial. In humans, 4-(2-aminophenyl)-2,4-dioxobutanoic acid is involved in tryptophan metabolism.
Structure
Data?1676999721
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)


  Mrv1652302102019012D          

 15 15  0  0  0  0            999 V2000
 9999.623010000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3373 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.481310000.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623010001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193410001.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.907910000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193510000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.478910000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4789 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1934 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9079 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)

HMDB0000978
     RDKit          3D
4-(2-Aminophenyl)-2,4-dioxobutanoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2565    2.2941   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.9673   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.7949   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.4867    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.5356    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -1.3274    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.0687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.1692    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.3309    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.9435    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.4475    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.2160    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2192   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.4197   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2539   -0.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.8718    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.6891   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    1.6053   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.6452    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -2.5339    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.1647    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.5244    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.6997   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.2558   -0.6649 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
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)


  Mrv1652302102019012D          

 15 15  0  0  0  0            999 V2000
 9999.623010000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3373 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.481310000.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623010001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193410001.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.907910000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193510000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.478910000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4789 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1934 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9079 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000978

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)

> <INCHI_KEY>
CAOVWYZQMPNAFJ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO4

> <MOLECULAR_WEIGHT>
207.1828

> <EXACT_MASS>
207.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.32241758340649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminophenyl)-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9954513136686617

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.780542359456446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9621909659133543

> <JCHEM_PKA_STRONGEST_BASIC>
3.335078673400071

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
52.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminophenyl)-2,4-dioxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)

HMDB0000978
     RDKit          3D
4-(2-Aminophenyl)-2,4-dioxobutanoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2565    2.2941   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.9673   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.7949   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.4867    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.5356    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -1.3274    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.0687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.1692    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.3309    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.9435    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.4475    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.2160    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2192   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.4197   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2539   -0.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.8718    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.6891   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    1.6053   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.6452    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -2.5339    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.1647    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.5244    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.6997   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.2558   -0.6649 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
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0    8665.9638667.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.2968666.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.6338667.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.9668666.666   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8671.2988667.437   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.9668665.128   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.6338668.978   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8665.9638668.978   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8663.2948668.978   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8664.6288666.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.2958667.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.9618666.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.9618665.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2948664.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.6288665.127   0.000  0.00  0.00           C+0
CONECT    1    2    8   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1                                                            
CONECT    9   11                                                            
CONECT   10   11   15    1                                                  
CONECT   11   10   12    9                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)

COMPND    HMDB0000978
HETATM    1  N1  UNL     1      -1.256   2.294  -0.204  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.750   0.967  -0.033  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.119   0.795  -0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.633  -0.487   0.106  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.764  -1.536   0.285  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.391  -1.327   0.304  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.868  -0.069   0.144  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.567   0.169   0.158  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.053   1.331   0.017  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.553  -0.944   0.340  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.937  -0.447   0.342  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.486  -0.216   1.465  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.678  -0.219  -0.879  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.218  -0.420  -2.030  1.00  0.00           O  
HETATM   15  O4  UNL     1       4.995   0.254  -0.824  1.00  0.00           O  
HETATM   16  H1  UNL     1      -0.937   2.872   0.595  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.221   2.689  -1.190  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.825   1.605  -0.196  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.723  -0.645   0.090  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.204  -2.534   0.411  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.751  -2.165   0.445  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.333  -1.524   1.275  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.445  -1.700  -0.482  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.178   1.256  -0.665  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    7
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   22   23
CONECT   11   12   12   13
CONECT   13   14   14   15
CONECT   15   24
END
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SMILES for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)

NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O
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INCHI for HMDB0000978 (4-(2-Aminophenyl)-2,4-dioxobutanoic acid)

InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(2-Aminophenyl)-2,4-dioxobutanoateChEBI
4-(2-Aminophenyl)-2,4-dioxo-butanoateHMDB
4-(2-Aminophenyl)-2,4-dioxo-butanoic acidHMDB
2-Amino-alpha,gamma-dioxobenzenebutanoic acidHMDB
2-Amino-α,γ-dioxobenzenebutanoic acidHMDB
4-(2-Aminophenyl)-2,4-dioxobutanoic acidHMDB
Chemical FormulaC10H9NO4
Average Molecular Weight207.1828
Monoisotopic Molecular Weight207.053157781
IUPAC Name4-(2-aminophenyl)-2,4-dioxobutanoic acid
Traditional Name4-(2-aminophenyl)-2,4-dioxobutanoic acid
CAS Registry Number90924-76-8
SMILES
NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)
InChI KeyCAOVWYZQMPNAFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Benzoyl
  • Gamma-keto acid
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • 1,3-diketone
  • Monocyclic benzene moiety
  • Alpha-keto acid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Alpha-hydroxy ketone
  • Vinylogous amide
  • Amino acid
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.56 g/LALOGPS
logP0.91ALOGPS
logP1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.85 m³·mol⁻¹ChemAxon
Polarizability19.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.84531661259
DarkChem[M-H]-144.47731661259
AllCCS[M+H]+144.88732859911
AllCCS[M-H]-142.76232859911
DeepCCS[M+H]+144.64830932474
DeepCCS[M-H]-142.2930932474
DeepCCS[M-2H]-177.21630932474
DeepCCS[M+Na]+152.61330932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+140.832859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.732859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-143.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 3.8 minutes32390414
Predicted by Siyang on May 30, 202210.8531 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.35 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid38.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1268.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid308.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid102.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid188.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.9 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 Acid389.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid819.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid320.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1052.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate457.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA199.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water156.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(2-Aminophenyl)-2,4-dioxobutanoic acidNC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O3280.2Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acidNC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O1755.6Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acidNC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O1965.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N1986.3Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N)C(=O)O2158.7Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O2094.6Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N)O[Si](C)(C)C2136.6Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N)O[Si](C)(C)C1983.5Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N)O[Si](C)(C)C2779.1Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C2079.3Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C2019.0Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C2462.1Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O2201.5Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O2105.4Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O2646.2Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C2047.4Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C2151.3Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C2581.7Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2218.4Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2100.8Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2449.3Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2070.1Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2109.2Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2288.8Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2187.8Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2246.3Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2493.2Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2204.8Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2195.9Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2299.1Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N2242.1Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N)C(=O)O2417.8Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O2361.4Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N)O[Si](C)(C)C(C)(C)C2614.6Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N)O[Si](C)(C)C(C)(C)C2352.9Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N)O[Si](C)(C)C(C)(C)C2897.1Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C2540.1Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C2478.6Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C2709.4Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2683.6Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2532.4Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2835.2Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2530.5Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2533.0Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2729.0Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2876.0Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2660.7Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2787.6Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2728.4Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2715.1Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2651.1Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2833.3Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2793.6Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2783.0Standard polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3029.1Semi standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2870.8Standard non polar33892256
4-(2-Aminophenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2708.4Standard polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothEnthesitis-related arthritis details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022348
KNApSAcK IDNot Available
Chemspider ID459
KEGG Compound IDC01252
BioCyc IDNot Available
BiGG ID37199
Wikipedia LinkNot Available
METLIN ID5916
PubChem Compound472
PDB IDNot Available
ChEBI ID17442
Food Biomarker OntologyNot Available
VMH ID4APHDOB
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Aspartate aminotransferase, mitochondrial
General function:
Involved in transferase activity, transferring nitrogenous groups
Specific function:
Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Plays a key role in amino acid metabolism. Important for metabolite exchange between mitochondria and cytosol. Facilitates cellular uptake of long-chain free fatty acids.
Gene Name:
GOT2
Uniprot ID:
P00505
Molecular weight:
47517.285
Reactions
Kynurenine + Oxoglutaric acid → 4-(2-Aminophenyl)-2,4-dioxobutanoic acid + Glutamic aciddetails
Enzyme Details
2. Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
General function:
Involved in transferase activity, transferring nitrogenous groups
Specific function:
Transaminase with broad substrate specificity. Has transaminase activity towards aminoadipate, kynurenine, methionine and glutamate. Shows activity also towards tryptophan, aspartate and hydroxykynurenine. Accepts a variety of oxo-acids as amino-group acceptors, with a preference for 2-oxoglutarate, 2-oxocaproic acid, phenylpyruvate and alpha-oxo-gamma-methiol butyric acid. Can also use glyoxylate as amino-group acceptor (in vitro).
Gene Name:
AADAT
Uniprot ID:
Q8N5Z0
Molecular weight:
47351.17
Reactions
Kynurenine + Oxoglutaric acid → 4-(2-Aminophenyl)-2,4-dioxobutanoic acid + Glutamic aciddetails
Enzyme Details
3. Kynurenine--oxoglutarate transaminase 1
General function:
Involved in 1-aminocyclopropane-1-carboxylate synthase activity
Specific function:
Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Metabolizes the cysteine conjugates of certain halogenated alkenes and alkanes to form reactive metabolites. Catalyzes the beta-elimination of S-conjugates and Se-conjugates of L-(seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond.
Gene Name:
CCBL1
Uniprot ID:
Q16773
Molecular weight:
47874.765
Reactions
Kynurenine + Oxoglutaric acid → 4-(2-Aminophenyl)-2,4-dioxobutanoic acid + Glutamic aciddetails
Enzyme Details
4. Aminoadipate aminotransferase, isoform CRA_b
General function:
Transcription
Specific function:
Not Available
Gene Name:
AADAT
Uniprot ID:
Q4W5N8
Molecular weight:
47351.2
Enzyme Details
5. Kynurenine--oxoglutarate transaminase 3
General function:
Involved in transferase activity, transferring nitrogenous groups
Specific function:
Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). May catalyze the beta-elimination of S-conjugates and Se-conjugates of L-(seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond (By similarity). Has transaminase activity towards L-kynurenine, tryptophan, phenylalanine, serine, cysteine, methionine, histidine, glutamine and asparagine with glyoxylate as an amino group acceptor (in vitro). Has lower activity with 2-oxoglutarate as amino group acceptor (in vitro) (By similarity).
Gene Name:
CCBL2
Uniprot ID:
Q6YP21
Molecular weight:
51399.855
Reactions
Kynurenine + Oxoglutaric acid → 4-(2-Aminophenyl)-2,4-dioxobutanoic acid + Glutamic aciddetails
Kynurenine + Glyoxylic acid → 4-(2-Aminophenyl)-2,4-dioxobutanoic acid + Glycinedetails