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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
PropertyValueSource
logP2.07ALOGPS
logP2.68ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)2.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.08 m³·mol⁻¹ChemAxon
Polarizability21.53 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]+147.17830932474
DeepCCS[M-H]-144.78330932474
DeepCCS[M-2H]-178.00630932474
DeepCCS[M+Na]+153.09130932474
AllCCS[M+H]+144.832859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.732859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-143.632859911
AllCCS[M+HCOO]-143.732859911

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, 2022.6.04 minutes32390414
Predicted by Siyang on May 30, 202211.2263 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1479.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid339.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid139.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid398.1 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 Acid413.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid801.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid329.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1240.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate429.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA267.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water139.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuinmeracCC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C22853.9Standard polar33892256
QuinmeracCC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C21880.7Standard non polar33892256
QuinmeracCC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C22030.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinmerac GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gk9-1950000000-67ffde51c2d0675823b32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinmerac GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinmerac GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinmerac GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 30V, Positive-QTOFsplash10-0udi-0690000000-989ee75547ed3d19730f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 45V, Positive-QTOFsplash10-0udi-0090000000-c705e0d5c8e865f0a3a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 60V, Positive-QTOFsplash10-0udl-7950000000-742d9841fc572b95e0762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 75V, Positive-QTOFsplash10-0f6y-9810000000-c96722a43f38838e18fb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 90V, Positive-QTOFsplash10-0007-9800000000-53aac755f5ef6266a7c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 30V, Positive-QTOFsplash10-0udi-0090000000-bf5e1f9111386ab8a31f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 35V, Positive-QTOFsplash10-0udi-0090000000-9a92099bcff86c958f112021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 90V, Positive-QTOFsplash10-0006-0900000000-563e213539f941992d452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 120V, Positive-QTOFsplash10-0006-0900000000-24a96165b6a4672a5a0f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 75V, Positive-QTOFsplash10-0f6x-0930000000-bb22a63ca473f31d58942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 60V, Positive-QTOFsplash10-0udi-0390000000-df2532f0ab22774b46572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 30V, Positive-QTOFsplash10-0udi-0690000000-85c6ea84db6fc882e7e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 40V, Positive-QTOFsplash10-0006-0910000000-dd0cdb2c9d0edf0c4f642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 20V, Positive-QTOFsplash10-0udi-0090000000-29502dc42206846fe48e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 10V, Positive-QTOFsplash10-0fk9-0090000000-7a9002089d00164cf1ea2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 50V, Positive-QTOFsplash10-0006-0900000000-b8b2ecb3614e1e54b7c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 15V, Positive-QTOFsplash10-0udi-0090000000-fb0a59dd89d60cce26622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 45V, Positive-QTOFsplash10-0udi-6980000000-a7101212e3ca35bbf30e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinmerac 30V, Positive-QTOFsplash10-0udi-0090000000-3b6fb252fe07678e8cad2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinmerac 10V, Positive-QTOFsplash10-00di-0090000000-2add430cf66cabd136792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinmerac 20V, Positive-QTOFsplash10-00di-0190000000-fe49c9ac60609b3694702016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinmerac 40V, Positive-QTOFsplash10-0g6v-2930000000-d382a760362ce09745502016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinmerac 10V, Negative-QTOFsplash10-00fr-0980000000-6788910b5c6a1a57f7922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinmerac 20V, Negative-QTOFsplash10-004i-0910000000-1b31bf0dcbf39b212ccb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinmerac 40V, Negative-QTOFsplash10-004i-1900000000-a9169a2a64de677c20362016-08-03Wishart 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 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 ]