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Showing metabocard for 8-Methoxykynurenate (HMDB0060426)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:02:02 UTC
Update Date2019-07-23 07:14:19 UTC
HMDB IDHMDB0060426
Secondary Accession Numbers
  • HMDB60426
Metabolite Identification
Common Name8-Methoxykynurenate
Description8-Methoxykynurenate belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. 8-Methoxykynurenate is an extremely weak basic (essentially neutral) compound (based on its pKa). 8-Methoxykynurenate exists in all living organisms, ranging from bacteria to humans. These are Quinolines in which the quinoline ring system is substituted by a carboxyl group at at least one position.
Structure
Data?1563866059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060426 (8-Methoxykynurenate)


  Mrv0541 05161318022D          

 16 17  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
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3D MOL for HMDB0060426 (8-Methoxykynurenate)

HMDB0060426
     RDKit          3D
8-Methoxykynurenate
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.2251   -2.0646    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -1.8099    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.4598    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.5665    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    1.8936    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    2.1993    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    1.2022   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    1.4708   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    2.7607   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.4151   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -0.8858   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.9632   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -3.1538   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -1.6632   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.1140   -0.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -0.1414   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -3.1309    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -1.6207   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -1.5425    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.2969    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.7155    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.2343    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    3.6175   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.6576   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.4800   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  3  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0060426 (8-Methoxykynurenate)


  Mrv0541 05161318022D          

 16 17  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060426

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C(O)C=C(N=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
BXZSKDOPGDPDEG-UHFFFAOYSA-N

> <FORMULA>
C11H9NO4

> <MOLECULAR_WEIGHT>
219.1935

> <EXACT_MASS>
219.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.037616824540954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-8-methoxyquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.7130971176666674

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.475866667619183

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.849519789964662

> <JCHEM_PKA_STRONGEST_BASIC>
0.6348877039165869

> <JCHEM_POLAR_SURFACE_AREA>
79.65

> <JCHEM_REFRACTIVITY>
55.30760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxykynurenate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060426 (8-Methoxykynurenate)

HMDB0060426
     RDKit          3D
8-Methoxykynurenate
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.2251   -2.0646    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -1.8099    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.4598    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.5665    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    1.8936    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    2.1993    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    1.2022   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    1.4708   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    2.7607   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.4151   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -0.8858   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.9632   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -3.1538   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -1.6632   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.1140   -0.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -0.1414   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -3.1309    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -1.6207   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -1.5425    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.2969    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.7155    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.2343    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    3.6175   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.6576   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.4800   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  3  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0060426 (8-Methoxykynurenate)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    3    8   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    5    6   13                                                  
CONECT    9    4   10   16                                                  
CONECT   10    6    9   12                                                  
CONECT   11    7   14   15                                                  
CONECT   12    7   10                                                       
CONECT   13    8                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0060426 (8-Methoxykynurenate)

COMPND    HMDB0060426
HETATM    1  C1  UNL     1       3.225  -2.065   0.613  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.864  -1.810   0.323  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.461  -0.460   0.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.355   0.566   0.481  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.006   1.894   0.434  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.683   2.199   0.154  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.244   1.202  -0.069  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.554   1.471  -0.347  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.003   2.761  -0.416  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.455   0.415  -0.565  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.023  -0.886  -0.500  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.003  -1.963  -0.736  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.657  -3.154  -0.686  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.328  -1.663  -1.017  1.00  0.00           O  
HETATM   15  N1  UNL     1      -0.752  -1.114  -0.229  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.147  -0.141  -0.013  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.430  -3.131   0.779  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.903  -1.621  -0.161  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.495  -1.542   1.568  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.371   0.297   0.696  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.688   2.715   0.600  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.343   3.234   0.103  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.549   3.617  -0.299  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.485   0.658  -0.783  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.918  -1.480  -0.197  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   23
CONECT   10   11   11   24
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   14   25
CONECT   15   16   16
END
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SMILES for HMDB0060426 (8-Methoxykynurenate)

COC1=CC=CC2=C(O)C=C(N=C12)C(O)=O
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INCHI for HMDB0060426 (8-Methoxykynurenate)

InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Methoxy-4-hydroxyquinoline-2-carboxylic acidChEBI
Xanthurenic acid 8-methyl etherChEBI
8-Methoxy-4-hydroxyquinoline-2-carboxylateGenerator
Xanthurenate 8-methyl etherGenerator
8-Methoxykynurenic acidGenerator
4-Hydroxy-8-methoxyquinaldateHMDB
8-Methyl ether OF xanthurenic acidHMDB
8-Methoxyxanthurenic acidHMDB
8-MethoxykynurenateChEBI
Chemical FormulaC11H9NO4
Average Molecular Weight219.1935
Monoisotopic Molecular Weight219.053157781
IUPAC Name4-hydroxy-8-methoxyquinoline-2-carboxylic acid
Traditional Name8-methoxykynurenate
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C(O)C=C(N=C12)C(O)=O
InChI Identifier
InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)
InChI KeyBXZSKDOPGDPDEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinoline carboxylic acids
Direct ParentQuinoline carboxylic acids
Alternative Parents
Substituents
  • Quinoline-2-carboxylic acid
  • Hydroxyquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Anisole
  • Alkyl aryl ether
  • Hydroxypyridine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP2.21ALOGPS
logP1.71ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)0.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.65 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.31 m³·mol⁻¹ChemAxon
Polarizability21.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.78531661259
DarkChem[M-H]-149.97431661259
DeepCCS[M-2H]-178.58730932474
DeepCCS[M+Na]+153.48930932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.032859911
AllCCS[M+NH4]+150.232859911
AllCCS[M+Na]+151.332859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-145.632859911
AllCCS[M+HCOO]-145.532859911

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. Predicted by Afia on May 17, 2022.3.55 minutes32390414
Predicted by Siyang on May 30, 202211.018 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1671.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid186.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid97.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid424.4 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 Acid394.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)313.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid746.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid281.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1229.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid383.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate582.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water177.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-MethoxykynurenateCOC1=CC=CC2=C(O)C=C(N=C12)C(O)=O3008.1Standard polar33892256
8-MethoxykynurenateCOC1=CC=CC2=C(O)C=C(N=C12)C(O)=O2064.5Standard non polar33892256
8-MethoxykynurenateCOC1=CC=CC2=C(O)C=C(N=C12)C(O)=O2228.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Methoxykynurenate,1TMS,isomer #1COC1=CC=CC2=C(O[Si](C)(C)C)C=C(C(=O)O)N=C122276.0Semi standard non polar33892256
8-Methoxykynurenate,1TMS,isomer #2COC1=CC=CC2=C(O)C=C(C(=O)O[Si](C)(C)C)N=C122242.8Semi standard non polar33892256
8-Methoxykynurenate,2TMS,isomer #1COC1=CC=CC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C122237.8Semi standard non polar33892256
8-Methoxykynurenate,1TBDMS,isomer #1COC1=CC=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N=C122519.5Semi standard non polar33892256
8-Methoxykynurenate,1TBDMS,isomer #2COC1=CC=CC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C122490.4Semi standard non polar33892256
8-Methoxykynurenate,2TBDMS,isomer #1COC1=CC=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C122733.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05830
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76230
PDB IDNot Available
ChEBI ID2323
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. HemK methyltransferase family member 1
General function:
Not Available
Specific function:
N5-glutamine methyltransferase responsible for the methylation of the GGQ triplet of the mitochondrial translation release factor MTRF1L.
Gene Name:
HEMK1
Uniprot ID:
Q9Y5R4
Molecular weight:
Not Available
Reactions
Xanthurenic acid + S-Adenosylmethionine → 8-Methoxykynurenate + S-Adenosylhomocysteinedetails
Enzyme Details
2. Methyltransferase-like protein 2B
General function:
Not Available
Specific function:
Probable methyltransferase (By similarity).
Gene Name:
METTL2B
Uniprot ID:
Q6P1Q9
Molecular weight:
Not Available
Reactions
Xanthurenic acid + S-Adenosylmethionine → 8-Methoxykynurenate + S-Adenosylhomocysteinedetails
Enzyme Details
3. Methyltransferase-like protein 6
General function:
Not Available
Specific function:
Probable methyltransferase (By similarity).
Gene Name:
METTL6
Uniprot ID:
Q8TCB7
Molecular weight:
Not Available
Reactions
Xanthurenic acid + S-Adenosylmethionine → 8-Methoxykynurenate + S-Adenosylhomocysteinedetails
Enzyme Details
4. Uncharacterized methyltransferase WBSCR22
General function:
Not Available
Specific function:
Methyltransferase that may act on DNA.
Gene Name:
WBSCR22
Uniprot ID:
O43709
Molecular weight:
Not Available
Reactions
Xanthurenic acid + S-Adenosylmethionine → 8-Methoxykynurenate + S-Adenosylhomocysteinedetails