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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-04 16:09:03 UTC

Update Date

2022-09-22 18:34:32 UTC

HMDB ID

HMDB0240342

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetylkynurenine

Description

N-Acetylkynurenine 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. Based on a literature review a small amount of articles have been published on N-Acetylkynurenine.

Structure

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

HMDB0240342
     RDKit          3D
N-Acetylkynurenine
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.3665    0.4250    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    0.9039    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    2.1290    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -0.0331    0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.4705    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7123   -0.0459   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    0.5978   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.8690   -0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.0900   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.4690   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.0649   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -1.3298   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.0493   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.6789   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    2.0941   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.0407    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.7803    2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.3021    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    0.9725    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    0.6092   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.6568    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -1.0698    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.5724    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.1355   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.3060   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -2.1032   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -3.1606   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.8112   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.6259   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.5067    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    2.7318   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.5828    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv1652306032017342D          

 18 18  0  0  0  0            999 V2000
 9999.6232 9999.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623210000.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0528 9999.8039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.052810000.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.7664 9999.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194310000.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.766410001.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4800 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7664 9998.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.480010000.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.766410001.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9088 9999.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1944 9999.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4798 9999.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4798 9998.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1943 9998.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9088 9998.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 13  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240342

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
PPIMFXHQDQRWGJ-JTQLQIEISA-N

> <FORMULA>
C12H14N2O4

> <MOLECULAR_WEIGHT>
250.254

> <EXACT_MASS>
250.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.863370872899015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.05714524501225625

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.758399242845357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7791200030200445

> <JCHEM_PKA_STRONGEST_BASIC>
2.3307675299591777

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
64.49400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240342
     RDKit          3D
N-Acetylkynurenine
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.3665    0.4250    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    0.9039    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    2.1290    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -0.0331    0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.4705    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7123   -0.0459   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    0.5978   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.8690   -0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.0900   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.4690   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.0649   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -1.3298   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.0493   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.6789   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    2.0941   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.0407    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.7803    2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.3021    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    0.9725    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    0.6092   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.6568    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -1.0698    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.5724    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.1355   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.3060   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -2.1032   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -3.1606   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.8112   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.6259   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.5067    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    2.7318   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.5828    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  C   UNK     0    8665.9638666.301   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.2968665.529   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8665.9638667.840   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8668.6328666.301   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8668.6328667.840   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8669.9648665.529   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8663.2968667.840   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8669.9648668.610   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8671.2968666.301   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8669.9648663.989   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8671.2968667.840   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8669.9648670.150   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8664.6308665.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2968666.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8661.9628665.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.9628663.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.2968663.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.6308663.990   0.000  0.00  0.00           C+0
CONECT    1    2    3   13                                                  
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4    8                                                       
CONECT    6    4    9   10                                                  
CONECT    7   14                                                            
CONECT    8    5   11   12                                                  
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13   14   18    1                                                  
CONECT   14   13   15    7                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0240342
HETATM    1  C1  UNL     1       5.367   0.425   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.972   0.904   0.106  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.748   2.129   0.063  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.921  -0.033   0.209  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.571   0.471   0.266  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.712  -0.046  -0.892  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.621   0.598  -0.648  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.561   1.869  -0.532  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.871  -0.090  -0.545  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.955  -1.469  -0.636  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.193  -2.065  -0.500  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.332  -1.330  -0.279  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.230   0.049  -0.191  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.016   0.679  -0.321  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.915   2.094  -0.234  1.00  0.00           N  
HETATM   16  C12 UNL     1       0.901  -0.041   1.491  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.537  -0.780   2.266  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.421   0.302   1.770  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.037   0.972   0.768  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.815   0.609  -0.954  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.475  -0.657   0.245  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.101  -1.070   0.242  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.513   1.572   0.228  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.645  -1.135  -0.890  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.083   0.306  -1.868  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.112  -2.103  -0.806  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.275  -3.161  -0.570  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.286  -1.811  -0.177  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.148   0.626  -0.012  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.747   2.507   0.707  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.996   2.732  -1.043  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.722   0.583   2.692  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5   22
CONECT    5    6   16   23
CONECT    6    7   24   25
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15
CONECT   15   30   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0240342
     RDKit          3D
N-Acetylkynurenine
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.3665    0.4250    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    0.9039    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    2.1290    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -0.0331    0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.4705    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7123   -0.0459   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    0.5978   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.8690   -0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.0900   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.4690   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.0649   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -1.3298   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.0493   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.6789   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    2.0941   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.0407    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.7803    2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.3021    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    0.9725    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    0.6092   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.6568    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -1.0698    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.5724    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.1355   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.3060   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -2.1032   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -3.1606   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.8112   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.6259   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.5067    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    2.7318   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.5828    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acetylkynurenine	HMDB
Nalpha-acetyl-L-kynurenine	HMDB
Nalpha-acetylkynurenine	HMDB
Nα-acetyl-L-kynurenine	HMDB
Nα-acetylkynurenine	HMDB
alpha-(Acetylamino)-2-amino-gamma-oxobenzenebutanoic acid	HMDB
Α-(acetylamino)-2-amino-γ-oxobenzenebutanoic acid	HMDB
N-Acetylkynurenine	HMDB

Chemical Formula

C₁₂H₁₄N₂O₄

Average Molecular Weight

250.254

Monoisotopic Molecular Weight

250.095356939

IUPAC Name

(2S)-4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid

Traditional Name

(2S)-4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid

CAS Registry Number

3428-08-8

SMILES

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

InChI Identifier

InChI=1S/C12H14N2O4/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1

InChI Key

PPIMFXHQDQRWGJ-JTQLQIEISA-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
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Butyrophenone
Alpha-amino acid or derivatives
Aniline or substituted anilines
Aryl alkyl ketone
Gamma-keto acid
Benzoyl
Benzenoid
Keto acid
Monocyclic benzene moiety
Acetamide
Vinylogous amide
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 29808030)
Urine (PMID: 6051633)

Source

Exogenous

Exogenous (HMDB: HMDB0240342)

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
logP	0.4	ALOGPS
logP	-0.057	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.49 m³·mol⁻¹	ChemAxon
Polarizability	24.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	158.651	30932474
DeepCCS	[M-H]-	156.256	30932474
DeepCCS	[M-2H]-	189.14	30932474
DeepCCS	[M+Na]+	164.703	30932474

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. Predicted by Afia on May 17, 2022.	2.68 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6057 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1282.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	257.3 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	350.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	720.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	318.8 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	1068.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	415.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.9 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	164.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylkynurenine	CC(=O)N[C@@H](CC(=O)C1=C(N)C=CC=C1)C(O)=O	3643.9	Standard polar	33892256
N-Acetylkynurenine	CC(=O)N[C@@H](CC(=O)C1=C(N)C=CC=C1)C(O)=O	2332.4	Standard non polar	33892256
N-Acetylkynurenine	CC(=O)N[C@@H](CC(=O)C1=C(N)C=CC=C1)C(O)=O	2359.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylkynurenine,1TMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C	2310.5	Semi standard non polar	33892256
N-Acetylkynurenine,1TMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O	2395.8	Semi standard non polar	33892256
N-Acetylkynurenine,1TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O)[Si](C)(C)C	2278.1	Semi standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2382.4	Semi standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2301.9	Standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3032.9	Standard polar	33892256
N-Acetylkynurenine,2TMS,isomer #2	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2269.6	Semi standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #2	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2306.5	Standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #2	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3304.9	Standard polar	33892256
N-Acetylkynurenine,2TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2347.5	Semi standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2399.0	Standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3050.0	Standard polar	33892256
N-Acetylkynurenine,2TMS,isomer #4	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2346.5	Semi standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #4	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2420.8	Standard non polar	33892256
N-Acetylkynurenine,2TMS,isomer #4	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3170.5	Standard polar	33892256
N-Acetylkynurenine,3TMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2378.2	Semi standard non polar	33892256
N-Acetylkynurenine,3TMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2370.9	Standard non polar	33892256
N-Acetylkynurenine,3TMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2785.0	Standard polar	33892256
N-Acetylkynurenine,3TMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2354.3	Semi standard non polar	33892256
N-Acetylkynurenine,3TMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2385.6	Standard non polar	33892256
N-Acetylkynurenine,3TMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2778.7	Standard polar	33892256
N-Acetylkynurenine,3TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2321.8	Semi standard non polar	33892256
N-Acetylkynurenine,3TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2511.9	Standard non polar	33892256
N-Acetylkynurenine,3TMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2825.5	Standard polar	33892256
N-Acetylkynurenine,4TMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2366.7	Semi standard non polar	33892256
N-Acetylkynurenine,4TMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2476.2	Standard non polar	33892256
N-Acetylkynurenine,4TMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2571.0	Standard polar	33892256
N-Acetylkynurenine,1TBDMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C	2564.9	Semi standard non polar	33892256
N-Acetylkynurenine,1TBDMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O	2644.5	Semi standard non polar	33892256
N-Acetylkynurenine,1TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O)[Si](C)(C)C(C)(C)C	2518.8	Semi standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2858.8	Semi standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2738.3	Standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #1	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3171.8	Standard polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #2	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.8	Semi standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #2	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.6	Standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #2	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.1	Standard polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2814.9	Semi standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2804.8	Standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3186.9	Standard polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #4	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2838.7	Semi standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #4	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2786.4	Standard non polar	33892256
N-Acetylkynurenine,2TBDMS,isomer #4	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3224.7	Standard polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3012.2	Semi standard non polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.4	Standard non polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.4	Standard polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3015.3	Semi standard non polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2966.9	Standard non polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #2	CC(=O)N[C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3055.0	Standard polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3011.9	Semi standard non polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3053.4	Standard non polar	33892256
N-Acetylkynurenine,3TBDMS,isomer #3	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3084.3	Standard polar	33892256
N-Acetylkynurenine,4TBDMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3225.1	Semi standard non polar	33892256
N-Acetylkynurenine,4TBDMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.7	Standard non polar	33892256
N-Acetylkynurenine,4TBDMS,isomer #1	CC(=O)N([C@@H](CC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylkynurenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylkynurenine 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 - N-Acetylkynurenine 10V, Positive-QTOF	splash10-0a4i-0790000000-5cd7f19441ce4db13670	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylkynurenine 20V, Positive-QTOF	splash10-03kc-0900000000-bcb7c751bc7ebac12821	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylkynurenine 40V, Positive-QTOF	splash10-0006-9500000000-726c1efb9f3e9eec9933	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylkynurenine 10V, Negative-QTOF	splash10-0006-0920000000-d8696988fa88485412cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylkynurenine 20V, Negative-QTOF	splash10-052u-9600000000-7a020fc740a34065dbb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylkynurenine 40V, Negative-QTOF	splash10-0006-9200000000-e88f3520cac33b2b85b4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	6051633	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54201144

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Benassi CA, Veronese FM, De Antoni A: On the determination of small amounts of tryptophan metabolites and their occurrence in normal human urine. Clin Chim Acta. 1967 Sep;17(3):383-91. doi: 10.1016/0009-8981(67)90213-6. [PubMed:6051633 ]
Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]

Showing metabocard for N-Acetylkynurenine (HMDB0240342)

MOL for HMDB0240342 (N-Acetylkynurenine)

3D MOL for HMDB0240342 (N-Acetylkynurenine)

3D SDF for HMDB0240342 (N-Acetylkynurenine)

3D-SDF for HMDB0240342 (N-Acetylkynurenine)

PDB for HMDB0240342 (N-Acetylkynurenine)

3D PDB for HMDB0240342 (N-Acetylkynurenine)

SMILES for HMDB0240342 (N-Acetylkynurenine)

INCHI for HMDB0240342 (N-Acetylkynurenine)

Structure for HMDB0240342 (N-Acetylkynurenine)

3D Structure for HMDB0240342 (N-Acetylkynurenine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra