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Showing metabocard for 5,7-Dichlorokynurenic acid (HMDB0246868)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:52:46 UTC
Update Date2021-09-26 22:56:12 UTC
HMDB IDHMDB0246868
Secondary Accession NumbersNone
Metabolite Identification
Common Name5,7-Dichlorokynurenic acid
Description5,7-Dichlorokynurenic acid, also known as 5,7-dcka, 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. Based on a literature review very few articles have been published on 5,7-Dichlorokynurenic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,7-dichlorokynurenic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,7-Dichlorokynurenic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246868 (5,7-Dichlorokynurenic acid)

DK1
  Mrv0541 02231215502D          

 16 17  0  0  0  0            999 V2000
   -2.4264    0.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.8860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.5890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
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3D MOL for HMDB0246868 (5,7-Dichlorokynurenic acid)

HMDB0246868
     RDKit          3D
5,7-Dichlorokynurenic acid
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.5449   -2.0493   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.8277   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.1531   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.3808   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.9380   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    1.4527   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    2.7490    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.4717    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.7999    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.4841    0.1985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.1934    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -1.5314    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -2.7561    0.1538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.8735    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -0.8688   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.2639   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.3379    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    1.6868   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    3.4833    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.1103    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -2.9220   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 15  8  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
 11 20  1  0
 14 21  1  0
M  END
Download

3D SDF for HMDB0246868 (5,7-Dichlorokynurenic acid)

DK1
  Mrv0541 02231215502D          

 16 17  0  0  0  0            999 V2000
   -2.4264    0.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.8860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.5890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246868

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

> <INCHI_KEY>
BGKFPRIGXAVYNX-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl2NO3

> <MOLECULAR_WEIGHT>
258.058

> <EXACT_MASS>
256.964648445

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6914188719283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0788577359999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.425089836318154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.818082217747947

> <JCHEM_PKA_STRONGEST_BASIC>
0.5864724242802628

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
58.45400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C10H5cl2NO3

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246868 (5,7-Dichlorokynurenic acid)

HMDB0246868
     RDKit          3D
5,7-Dichlorokynurenic acid
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.5449   -2.0493   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.8277   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.1531   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.3808   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.9380   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    1.4527   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    2.7490    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.4717    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.7999    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.4841    0.1985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.1934    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -1.5314    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -2.7561    0.1538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.8735    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -0.8688   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.2639   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.3379    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    1.6868   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    3.4833    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.1103    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -2.9220   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 15  8  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
 11 20  1  0
 14 21  1  0
M  END
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PDB for HMDB0246868 (5,7-Dichlorokynurenic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DK1                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.529   0.884   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.196   1.654   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.196   3.194   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.862   0.884   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.528   1.654   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.805   0.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.139   1.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.473   0.884   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.806   1.654   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       3.473  -0.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.139  -1.426   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       2.139  -2.966   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       0.805  -0.656   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.528  -1.426   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.528  -2.966   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.862  -0.656   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    6   11   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16    4   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0246868 (5,7-Dichlorokynurenic acid)

COMPND    HMDB0246868
HETATM    1  O1  UNL     1       3.545  -2.049  -0.330  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.251  -0.828  -0.277  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.224   0.153  -0.316  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.853  -0.381  -0.172  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.558   0.938  -0.117  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.245   1.453  -0.015  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.033   2.749   0.034  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.754   0.472   0.025  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.076   0.800   0.122  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -2.538   2.484   0.198  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -3.063  -0.193   0.161  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.755  -1.531   0.104  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -4.005  -2.756   0.154  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -1.427  -1.873   0.006  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.446  -0.869  -0.032  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.843  -1.264  -0.129  1.00  0.00           N  
HETATM   17  H1  UNL     1       4.875   0.338   0.448  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.346   1.687  -0.149  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.475   3.483   0.088  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.089   0.110   0.237  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.146  -2.922  -0.041  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   16
CONECT    5    6   18
CONECT    6    7    8    8
CONECT    7   19
CONECT    8    9   15
CONECT    9   10   11   11
CONECT   11   12   20
CONECT   12   13   14   14
CONECT   14   15   21
CONECT   15   16   16
END
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SMILES for HMDB0246868 (5,7-Dichlorokynurenic acid)

OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1
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INCHI for HMDB0246868 (5,7-Dichlorokynurenic acid)

InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,7-DichlorokynurenateGenerator
57-Dichlorokynurenic acidHMDB
57-DichlorokynurenateHMDB
Dcka, 5,7-dichlorokynurenateHMDB
5,7-DCKAHMDB
5,7-Dichloroquinurenic acidHMDB
5,7-Dichloro-4-oxo-1,4-dihydroquinoline-2-carboxylateHMDB
Chemical FormulaC10H5Cl2NO3
Average Molecular Weight258.058
Monoisotopic Molecular Weight256.964648445
IUPAC Name5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid
Traditional NameC10H5cl2NO3
CAS Registry NumberNot Available
SMILES
OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1
InChI Identifier
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
InChI KeyBGKFPRIGXAVYNX-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
  • Haloquinoline
  • Dihydroquinolone
  • Chloroquinoline
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous halide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.63ALOGPS
logP3.08ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.45 m³·mol⁻¹ChemAxon
Polarizability22.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.75130932474
DeepCCS[M-H]-152.35630932474
DeepCCS[M-2H]-185.51330932474
DeepCCS[M+Na]+160.7130932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+145.932859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-142.132859911
AllCCS[M+HCOO]-141.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.205 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2609.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid466.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid129.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid309.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid221.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid574.7 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 Acid616.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)136.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1026.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid420.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1599.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate615.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA212.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water153.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5,7-Dichlorokynurenic acidOC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C13310.6Standard polar33892256
5,7-Dichlorokynurenic acidOC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C12175.5Standard non polar33892256
5,7-Dichlorokynurenic acidOC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C12326.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-2490000000-1cfe05fd4fcb2381c60b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dichlorokynurenic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 10V, Positive-QTOFsplash10-0a4i-0090000000-d95b205f4c526e852ebc2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 20V, Positive-QTOFsplash10-0a4i-0090000000-78e8c2df70c84c1a85fb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 40V, Positive-QTOFsplash10-08or-0490000000-5545eb498ee506a73c842017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 10V, Negative-QTOFsplash10-0a4i-0090000000-92de5ed1965b3a68d6942017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 20V, Negative-QTOFsplash10-0bt9-0090000000-ceea6a9cf4047ae13f7a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 40V, Negative-QTOFsplash10-01t9-0980000000-8fb2153f19cfbfd64c8c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 10V, Positive-QTOFsplash10-0a4r-0090000000-a31137b4d0cd6e55bf992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 20V, Positive-QTOFsplash10-01p9-0090000000-4c8b21a68c62788378e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 40V, Positive-QTOFsplash10-03dr-0190000000-dd6279ceec1676b500622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 10V, Negative-QTOFsplash10-03di-0090000000-5728a180bb940eedd66b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 20V, Negative-QTOFsplash10-03di-0090000000-5728a180bb940eedd66b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dichlorokynurenic acid 40V, Negative-QTOFsplash10-03di-1090000000-bc597f66180ce10e66622021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01931
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5,7-Dichlorokynurenic acid
METLIN IDNot Available
PubChem Compound1779
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]