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Showing metabocard for Quinmerac (HMDB0257043)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:42:11 UTC
Update Date2021-09-26 23:13:09 UTC
HMDB IDHMDB0257043
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinmerac
Descriptionquinmerac, also known as BAS 518, 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 a small amount of articles have been published on quinmerac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinmerac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinmerac 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 HMDB0257043 (Quinmerac)

  Mrv1572004221604162D          

 15 16  0  0  0  0            999 V2000
    2.8579    0.8250    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
   -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
    2.1434    2.0625    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
    0.7145    1.2375    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
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3D MOL for HMDB0257043 (Quinmerac)

HMDB0257043
     RDKit          3D
Quinmerac
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6252    0.4561   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4196   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.5485   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.4608   -0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.2580    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    0.1523    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    1.3822    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    2.0104    1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    1.8640   -0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.0663    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -1.1642    0.6107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.2164    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.1325    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.9109    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.8155   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.6290    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.4698   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    1.2923   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.5110   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    2.7592   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -3.2034    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -3.0228    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -1.7417   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
 15 23  1  0
M  END
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3D SDF for HMDB0257043 (Quinmerac)

  Mrv1572004221604162D          

 15 16  0  0  0  0            999 V2000
    2.8579    0.8250    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
   -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
    2.1434    2.0625    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
    0.7145    1.2375    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257043

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)

> <INCHI_KEY>
ALZOLUNSQWINIR-UHFFFAOYSA-N

> <FORMULA>
C11H8ClNO2

> <MOLECULAR_WEIGHT>
221.64

> <EXACT_MASS>
221.0243562

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.532425843752584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-methylquinoline-8-carboxylic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.6809222010291096

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6296539566456394

> <JCHEM_PKA_STRONGEST_BASIC>
2.4275516056986643

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
57.081500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinmerac

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0257043 (Quinmerac)

HMDB0257043
     RDKit          3D
Quinmerac
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6252    0.4561   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4196   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.5485   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.4608   -0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.2580    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    0.1523    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    1.3822    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    2.0104    1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    1.8640   -0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.0663    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -1.1642    0.6107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.2164    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.1325    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.9109    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.8155   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.6290    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.4698   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    1.2923   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.5110   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    2.7592   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -3.2034    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -3.0228    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -1.7417   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0257043 (Quinmerac)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -2.667   4.620   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    6   13                                                       
CONECT    6    1    4    5                                                  
CONECT    7    2    4   10                                                  
CONECT    8    3    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    7    9   13                                                  
CONECT   11    9   14   15                                                  
CONECT   12    8                                                            
CONECT   13    5   10                                                       
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0257043 (Quinmerac)

COMPND    HMDB0257043
HETATM    1  C1  UNL     1       3.625   0.456  -0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.145   0.420  -0.299  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.375   1.548  -0.305  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.058   1.461  -0.138  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.524   0.258   0.037  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.910   0.152   0.213  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.664   1.382   0.196  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.864   2.010   1.253  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.164   1.864  -0.989  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.526  -1.066   0.393  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -4.260  -1.164   0.611  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -1.774  -2.216   0.403  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.402  -2.132   0.231  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.207  -0.911   0.051  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.574  -0.816  -0.122  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.062   0.629   0.518  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.999  -0.470  -0.952  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.848   1.292  -1.179  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.849   2.511  -0.446  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.832   2.759  -1.375  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.191  -3.203   0.540  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.235  -3.023   0.232  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.132  -1.742  -0.108  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5
CONECT    5    6   14
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   20
CONECT   10   11   12
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15
CONECT   15   23
END
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SMILES for HMDB0257043 (Quinmerac)

CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2
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INCHI for HMDB0257043 (Quinmerac)

InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Chloro-3-methyl-8-quinolinecarboxylic acidChEBI
BAS 518ChEBI
7-Chloro-3-methyl-8-quinolinecarboxylateGenerator
7-chloro-3-Methylquinoline-8-carboxylateGenerator
7-chloro-3-Methyl-quinoline-8-carboxylic acidMeSH
QuinmeracMeSH
Chemical FormulaC11H8ClNO2
Average Molecular Weight221.64
Monoisotopic Molecular Weight221.0243562
IUPAC Name7-chloro-3-methylquinoline-8-carboxylic acid
Traditional Namequinmerac
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2
InChI Identifier
InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
InChI KeyALZOLUNSQWINIR-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-8-carboxylic acid
  • Haloquinoline
  • Chloroquinoline
  • 1-carboxy-2-haloaromatic compound
  • Methylpyridine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID82847
KEGG Compound IDC18891
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID84199
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1072371
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 ]