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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:24:14 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060485

Secondary Accession Numbers

HMDB60485

Metabolite Identification

Common Name

L-Formylkynurenine

Description

L-Formylkynurenine 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. L-Formylkynurenine is a very strong basic compound (based on its pKa). These are compounds containing 1-phenylbutan-1-one moiety.

Structure

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

HMDB0060485
     RDKit          3D
L-Formylkynurenine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.0137    1.4482    0.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.2085    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834   -0.5675   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -0.8916    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.8448    0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.1434   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    0.9834   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.7700   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.4540   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.3453   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.4720    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6231    1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -1.9529    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.2268    1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.4575   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.6350   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.5611   -0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    2.0853    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3401    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.4523    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.0452   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5283   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.2810   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.6543   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    2.0418   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.0966    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -2.3895    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -2.9243    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.1781   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 17 29  1  0
M  END


  Mrv0541 02241222332D          

 17 17  0  0  1  0            999 V2000
    0.0000    0.8250    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   -0.4125    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   -0.4125    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
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  3  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060485

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1

> <INCHI_KEY>
BYHJHXPTQMMKCA-QMMMGPOBSA-N

> <FORMULA>
C11H12N2O4

> <MOLECULAR_WEIGHT>
236.224

> <EXACT_MASS>
236.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.939359210596578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.8897022185097685

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.571277072537978

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6486962765013677

> <JCHEM_PKA_STRONGEST_BASIC>
8.964484139041431

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
60.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-formylkynurenine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060485
     RDKit          3D
L-Formylkynurenine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.0137    1.4482    0.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.2085    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834   -0.5675   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -0.8916    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.8448    0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.1434   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    0.9834   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.7700   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.4540   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.3453   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.4720    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6231    1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -1.9529    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.2268    1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.4575   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.6350   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.5611   -0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    2.0853    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3401    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.4523    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.0452   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5283   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.2810   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.6543   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    2.0418   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.0966    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -2.3895    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -2.9243    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.1781   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   0.770   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  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    7    4    6                                                  
CONECT    4    1    3                                                       
CONECT    5    2    6                                                       
CONECT    6    5    3   15                                                  
CONECT    7    3    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    6   17                                                       
CONECT   16   17                                                            
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0060485
HETATM    1  N1  UNL     1       2.014   1.448   0.830  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.628   0.209   0.456  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.783  -0.567  -0.502  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.447  -0.892   0.095  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.413  -1.845   0.904  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.739  -0.143  -0.247  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.613   0.983  -1.069  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.677   1.770  -1.383  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.907   1.454  -0.885  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.066   0.345  -0.070  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.977  -0.472   0.260  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.221  -1.623   1.022  1.00  0.00           N  
HETATM   13  C10 UNL     1      -3.348  -1.953   1.786  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.336  -1.227   1.903  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.947   0.457  -0.186  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.342   1.635  -0.316  1.00  0.00           O  
HETATM   17  O4  UNL     1       4.756  -0.561  -0.645  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.998   2.085   0.015  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.078   1.340   1.232  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.783  -0.452   1.353  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.680  -0.045  -1.439  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.329  -1.528  -0.737  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.341   1.281  -1.488  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.564   2.654  -2.031  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.801   2.042  -1.097  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.030   0.097   0.308  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.479  -2.390   1.013  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.346  -2.924   2.315  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.568  -1.178  -1.397  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   15   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   15   16   16   17
CONECT   17   29
END

HMDB0060485
     RDKit          3D
L-Formylkynurenine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.0137    1.4482    0.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.2085    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834   -0.5675   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -0.8916    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.8448    0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.1434   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    0.9834   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.7700   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.4540   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.3453   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.4720    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6231    1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -1.9529    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.2268    1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.4575   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.6350   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.5611   -0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    2.0853    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3401    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.4523    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.0452   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5283   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.2810   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.6543   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    2.0418   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.0966    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -2.3895    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -2.9243    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.1781   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(2-Formamidobenzoyl)-L-alanine	ChEBI
N'-formylkynurenine	ChEBI
N-Formylkynurenine	ChEBI
N-Formyl-L-kynurenine	Kegg
L-Formylkynurenine	ChEBI

Chemical Formula

C₁₁H₁₂N₂O₄

Average Molecular Weight

236.224

Monoisotopic Molecular Weight

236.079706882

IUPAC Name

(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

Traditional Name

N'-formylkynurenine

CAS Registry Number

Not Available

SMILES

N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1

InChI Key

BYHJHXPTQMMKCA-QMMMGPOBSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Anilide
Benzoyl
Aryl alkyl ketone
N-arylamide
Gamma-keto acid
Monocyclic benzene moiety
Beta-aminoketone
Benzenoid
Keto acid
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:30249 )
non-proteinogenic amino acid derivative (CHEBI:30249 )
N-formylkynurenine (CHEBI:30249 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060485)

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
Water Solubility	0.58 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.72 m³·mol⁻¹	ChemAxon
Polarizability	22.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.784	31661259
DarkChem	[M-H]-	152.197	31661259
DeepCCS	[M+H]+	150.358	30932474
DeepCCS	[M-H]-	147.963	30932474
DeepCCS	[M-2H]-	181.007	30932474
DeepCCS	[M+Na]+	156.291	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	151.4	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.08 minutes	32390414
Predicted by Siyang on May 30, 2022	10.346 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	648.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	262.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	72.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	244.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	307.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	676.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	655.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	128.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	873.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	460.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	354.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	349.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Formylkynurenine	N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(O)=O	3510.7	Standard polar	33892256
L-Formylkynurenine	N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(O)=O	2284.3	Standard non polar	33892256
L-Formylkynurenine	N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(O)=O	2483.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Formylkynurenine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1NC=O	2304.5	Semi standard non polar	33892256
L-Formylkynurenine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O	2330.8	Semi standard non polar	33892256
L-Formylkynurenine,1TMS,isomer #3	C[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@H](N)C(=O)O	2233.6	Semi standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O[Si](C)(C)C	2327.1	Semi standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O[Si](C)(C)C	2313.7	Standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O[Si](C)(C)C	3115.0	Standard polar	33892256
L-Formylkynurenine,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C	2206.8	Semi standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C	2372.4	Standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C	3071.3	Standard polar	33892256
L-Formylkynurenine,2TMS,isomer #3	C[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O)[Si](C)(C)C	2434.1	Semi standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #3	C[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O)[Si](C)(C)C	2449.3	Standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #3	C[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O)[Si](C)(C)C	3296.9	Standard polar	33892256
L-Formylkynurenine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)C(=O)O	2246.8	Semi standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)C(=O)O	2431.5	Standard non polar	33892256
L-Formylkynurenine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)C(=O)O	3018.9	Standard polar	33892256
L-Formylkynurenine,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C	2469.6	Semi standard non polar	33892256
L-Formylkynurenine,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C	2421.7	Standard non polar	33892256
L-Formylkynurenine,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C	2941.4	Standard polar	33892256
L-Formylkynurenine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2246.8	Semi standard non polar	33892256
L-Formylkynurenine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2378.5	Standard non polar	33892256
L-Formylkynurenine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2727.5	Standard polar	33892256
L-Formylkynurenine,3TMS,isomer #3	C[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2347.7	Semi standard non polar	33892256
L-Formylkynurenine,3TMS,isomer #3	C[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2536.6	Standard non polar	33892256
L-Formylkynurenine,3TMS,isomer #3	C[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2866.9	Standard polar	33892256
L-Formylkynurenine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2417.4	Semi standard non polar	33892256
L-Formylkynurenine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2490.7	Standard non polar	33892256
L-Formylkynurenine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2645.3	Standard polar	33892256
L-Formylkynurenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1NC=O	2565.4	Semi standard non polar	33892256
L-Formylkynurenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O	2564.7	Semi standard non polar	33892256
L-Formylkynurenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@H](N)C(=O)O	2483.4	Semi standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C	2806.5	Semi standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C	2769.1	Standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C	3192.6	Standard polar	33892256
L-Formylkynurenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C	2667.7	Semi standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C	2785.9	Standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C	3195.1	Standard polar	33892256
L-Formylkynurenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O)[Si](C)(C)C(C)(C)C	2944.8	Semi standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O)[Si](C)(C)C(C)(C)C	2861.3	Standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O)[Si](C)(C)C(C)(C)C	3287.1	Standard polar	33892256
L-Formylkynurenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O	2689.8	Semi standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O	2804.2	Standard non polar	33892256
L-Formylkynurenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O	3159.4	Standard polar	33892256
L-Formylkynurenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3166.9	Semi standard non polar	33892256
L-Formylkynurenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3039.9	Standard non polar	33892256
L-Formylkynurenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.1	Standard polar	33892256
L-Formylkynurenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2870.0	Semi standard non polar	33892256
L-Formylkynurenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2961.6	Standard non polar	33892256
L-Formylkynurenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3031.5	Standard polar	33892256
L-Formylkynurenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.3	Semi standard non polar	33892256
L-Formylkynurenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.4	Standard non polar	33892256
L-Formylkynurenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.7	Standard polar	33892256
L-Formylkynurenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.4	Semi standard non polar	33892256
L-Formylkynurenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.3	Standard non polar	33892256
L-Formylkynurenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Formylkynurenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-6910000000-4e6cdf4c6c61e2d98da1	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Formylkynurenine GC-MS (1 TMS) - 70eV, Positive	splash10-0007-3900000000-9e7fb4d194aa098ac501	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Formylkynurenine 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 - L-Formylkynurenine 10V, Positive-QTOF	splash10-052o-0890000000-339c7859f1a6861150c4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 20V, Positive-QTOF	splash10-006w-2910000000-0f48ac25f1cb57097997	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 40V, Positive-QTOF	splash10-0002-3900000000-4a9b4b58e68782a6f097	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 10V, Negative-QTOF	splash10-002r-6290000000-33116552bdd41736319c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 20V, Negative-QTOF	splash10-00di-9450000000-a23cde743537668eb731	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 40V, Negative-QTOF	splash10-004l-9200000000-a4ce591059cb5d3f790c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 10V, Positive-QTOF	splash10-052f-0950000000-49699bc381d5dd6e3df1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 20V, Positive-QTOF	splash10-022d-0900000000-d42ed7b74bd169fc7cd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 40V, Positive-QTOF	splash10-00dl-6900000000-62029190bf6bbbd9f219	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 10V, Negative-QTOF	splash10-010c-0950000000-bf3ca7fe3436c6275730	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 20V, Negative-QTOF	splash10-006x-5900000000-075fa36ebbd83bfc9d41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Formylkynurenine 40V, Negative-QTOF	splash10-0006-9300000000-f99fb07e6bd62afd2894	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

N'-Formylkynurenine

METLIN ID

Not Available

PubChem Compound

25202092

PDB ID

Not Available

ChEBI ID

30249

Food Biomarker Ontology

Not Available

VMH ID

LFMKYNR

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Kynureninase

General function:: Involved in metabolic process
Specific function:: Catalyzes the cleavage of L-kynurenine (L-Kyn) and L-3-hydroxykynurenine (L-3OHKyn) into anthranilic acid (AA) and 3-hydroxyanthranilic acid (3-OHAA), respectively. Has a preference for the L-3-hydroxy form. Also has cysteine-conjugate-beta-lyase activity.
Gene Name:: KYNU
Uniprot ID:: Q16719
Molecular weight:: 34634.47

Reactions

L-Formylkynurenine + Water → Formylanthranilic acid + L-Alanine	details

Enzyme Details

2. Indoleamine 2,3-dioxygenase 1

General function:: Involved in heme binding
Specific function:: Catalyzes the cleavage of the pyrrol ring of tryptophan and incorporates both atoms of a molecule of oxygen.
Gene Name:: IDO1
Uniprot ID:: P14902
Molecular weight:: 45325.89

Reactions

L-Tryptophan + Oxygen → L-Formylkynurenine	details

Enzyme Details

3. Tryptophan 2,3-dioxygenase

General function:: Involved in tryptophan 2,3-dioxygenase activity
Specific function:: Incorporates oxygen into the indole moiety of tryptophan. Has a broad specificity towards tryptamine and derivatives including D- and L-tryptophan, 5-hydroxytryptophan and serotonin (By similarity).
Gene Name:: TDO2
Uniprot ID:: P48775
Molecular weight:: 47871.215

Reactions

L-Tryptophan + Oxygen → L-Formylkynurenine	details

Enzyme Details

4. Kynurenine formamidase

General function:: Involved in hydrolase activity
Specific function:: Catalyzes the hydrolysis of N-formyl-L-kynurenine to L-kynurenine, the second step in the kynurenine pathway of tryptophan degradation. Kynurenine may be further oxidized to nicotinic acid, NAD(H) and NADP(H). Required for elimination of toxic metabolites (By similarity).
Gene Name:: AFMID
Uniprot ID:: Q63HM1
Molecular weight:: 33991.5

Reactions

L-Formylkynurenine + Water → Formic acid + Kynurenine	details

Enzyme Details

5. Indoleamine 2,3-dioxygenase 2

General function:: Involved in heme binding
Specific function:: Catalyzes the first and rate-limiting step in the kynurenine pathway of tryptophan catabolism.
Gene Name:: IDO2
Uniprot ID:: Q6ZQW0
Molecular weight:: 47074.745

Reactions

L-Tryptophan + Oxygen → L-Formylkynurenine	details

Showing metabocard for L-Formylkynurenine (HMDB0060485)

MOL for HMDB0060485 (L-Formylkynurenine)

3D MOL for HMDB0060485 (L-Formylkynurenine)

3D SDF for HMDB0060485 (L-Formylkynurenine)

3D-SDF for HMDB0060485 (L-Formylkynurenine)

PDB for HMDB0060485 (L-Formylkynurenine)

3D PDB for HMDB0060485 (L-Formylkynurenine)

SMILES for HMDB0060485 (L-Formylkynurenine)

INCHI for HMDB0060485 (L-Formylkynurenine)

Structure for HMDB0060485 (L-Formylkynurenine)

3D Structure for HMDB0060485 (L-Formylkynurenine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

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