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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:58:24 UTC

Update Date

2019-07-23 07:15:03 UTC

HMDB ID

HMDB0060770

Secondary Accession Numbers

HMDB60770

Metabolite Identification

Common Name

4'-Hydroxy-5-carboxy-lumiracoxib

Description

4'-Hydroxy-5-carboxy-lumiracoxib belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Lumiracoxib is a COX-2 selective inhibitor non-steroidal anti-inflammatory drug, manufactured by Novartis and still sold in few countries, including Mexico, Ecuador and the Dominican Republic, under the trade name Prexige (sometimes misquoted as 'Prestige' by the media). 4'-Hydroxy-5-carboxy-lumiracoxib is a metabolite of lumiracoxib. 4'-Hydroxy-5-carboxy-lumiracoxib is an extremely weak basic (essentially neutral) compound (based on its pKa). Lumiracoxib has several distinctive features.

Structure

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

HMDB0060770
     RDKit          3D
4'-Hydroxy-5-carboxy-lumiracoxib
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.9962   -2.4176   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.5520   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.9555   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -1.1376   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0910   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.8880    0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.4704    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.2445    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.6709    3.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -0.6506    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.3684    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.7894    0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.3463   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    0.6619   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.3155   -2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.2557   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    0.7533   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.4603   -1.5514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    0.5218   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.8273    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.8631    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    0.8952    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    3.0648    2.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.3248   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.1398   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -2.1752   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -3.4964   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.9179   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.4782   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.8144    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -1.2201    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.3143    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    0.0891   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.5739    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    2.0893    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.9059    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -0.0340   -0.6576 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  2  0
 24  2  1  0
 17  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 12 32  1  0
 16 33  1  0
 20 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

  Mrv0541 07041311582D          

 24 25  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868    3.3000    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
    5.7158    3.3000    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060770

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(CC(O)=O)=C(NC2=C(F)C(C(O)=O)=C(O)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClFNO5/c1-7-2-3-10(8(4-7)5-12(21)22)19-15-9(17)6-11(20)13(14(15)18)16(23)24/h2-4,6,19-20H,5H2,1H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
QQKNIFQTDAHPAP-UHFFFAOYSA-N

> <FORMULA>
C16H13ClFNO5

> <MOLECULAR_WEIGHT>
353.73

> <EXACT_MASS>
353.046628443

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84878136781539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[2-(carboxymethyl)-4-methylphenyl]amino}-4-chloro-2-fluoro-6-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.315105469

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9294925972231116

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.651758397897711

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5697475031230833

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
85.1513

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-(carboxymethyl)-4-methylphenyl]amino}-4-chloro-2-fluoro-6-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060770
     RDKit          3D
4'-Hydroxy-5-carboxy-lumiracoxib
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.9962   -2.4176   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.5520   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.9555   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -1.1376   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0910   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.8880    0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.4704    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.2445    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.6709    3.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -0.6506    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.3684    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.7894    0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.3463   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    0.6619   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.3155   -2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.2557   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    0.7533   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.4603   -1.5514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    0.5218   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.8273    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.8631    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    0.8952    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    3.0648    2.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.3248   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.1398   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -2.1752   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -3.4964   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.9179   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.4782   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.8144    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -1.2201    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.3143    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    0.0891   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.5739    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    2.0893    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.9059    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -0.0340   -0.6576 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  2  0
 24  2  1  0
 17  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 12 32  1  0
 16 33  1  0
 20 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       6.668   6.930   0.000  0.00  0.00          Cl+0
HETATM   18  F   UNK     0       9.336   2.310   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    7                                                       
CONECT    3    2   10                                                       
CONECT    4    7    8                                                       
CONECT    5    8   12                                                       
CONECT    6    9   11                                                       
CONECT    7    1    2    4                                                  
CONECT    8    4    5   10                                                  
CONECT    9    6   15   17                                                  
CONECT   10    3    8   19                                                  
CONECT   11    6   13   20                                                  
CONECT   12    5   21   22                                                  
CONECT   13   11   14   16                                                  
CONECT   14   13   15   18                                                  
CONECT   15    9   14   19                                                  
CONECT   16   13   23   24                                                  
CONECT   17    9                                                            
CONECT   18   14                                                            
CONECT   19   10   15                                                       
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0060770
HETATM    1  C1  UNL     1      -3.996  -2.418  -1.736  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.945  -1.552  -1.141  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.628  -1.955  -1.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.670  -1.138  -0.552  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.051   0.091  -0.030  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.020   0.888   0.530  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.343   0.470   0.562  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.819  -0.244   1.641  1.00  0.00           C  
HETATM    9 CL1  UNL     1       0.804  -0.671   3.002  1.00  0.00          CL  
HETATM   10  C8  UNL     1       3.143  -0.651   1.673  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.029  -0.368   0.654  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.355  -0.789   0.713  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.553   0.346  -0.424  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.471   0.662  -1.525  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.061   1.316  -2.526  1.00  0.00           O  
HETATM   16  O3  UNL     1       5.781   0.256  -1.487  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.229   0.753  -0.457  1.00  0.00           C  
HETATM   18  F1  UNL     1       1.807   1.460  -1.551  1.00  0.00           F  
HETATM   19  C13 UNL     1      -2.360   0.522  -0.049  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.734   1.827   0.509  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.773   1.863   1.973  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.520   0.895   2.735  1.00  0.00           O  
HETATM   23  O5  UNL     1      -3.119   3.065   2.580  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.291  -0.325  -0.614  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.083  -2.140  -2.815  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.962  -2.175  -1.239  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.786  -3.496  -1.609  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.305  -2.918  -1.512  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.366  -1.478  -0.536  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.285   1.814   0.932  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.501  -1.220   2.544  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.724  -1.314   1.494  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.309   0.089  -2.354  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.995   2.574   0.137  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.737   2.089   0.062  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.682   3.906   2.182  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.353  -0.034  -0.658  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   19
CONECT    6    7   30
CONECT    7    8    8   17
CONECT    8    9   10
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18
CONECT   19   20   24   24
CONECT   20   21   34   35
CONECT   21   22   22   23
CONECT   23   36
CONECT   24   37
END

HMDB0060770
     RDKit          3D
4'-Hydroxy-5-carboxy-lumiracoxib
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.9962   -2.4176   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.5520   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.9555   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -1.1376   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0910   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.8880    0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.4704    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.2445    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.6709    3.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -0.6506    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.3684    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.7894    0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.3463   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    0.6619   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.3155   -2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.2557   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    0.7533   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.4603   -1.5514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    0.5218   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.8273    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.8631    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    0.8952    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    3.0648    2.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.3248   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.1398   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -2.1752   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -3.4964   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.9179   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.4782   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.8144    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -1.2201    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.3143    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    0.0891   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.5739    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    2.0893    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.9059    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -0.0340   -0.6576 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  2  0
 24  2  1  0
 17  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 12 32  1  0
 16 33  1  0
 20 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₃ClFNO₅

Average Molecular Weight

353.73

Monoisotopic Molecular Weight

353.046628443

IUPAC Name

3-{[2-(carboxymethyl)-4-methylphenyl]amino}-4-chloro-2-fluoro-6-hydroxybenzoic acid

Traditional Name

3-{[2-(carboxymethyl)-4-methylphenyl]amino}-4-chloro-2-fluoro-6-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(CC(O)=O)=C(NC2=C(F)C(C(O)=O)=C(O)C=C2Cl)C=C1

InChI Identifier

InChI=1S/C16H13ClFNO5/c1-7-2-3-10(8(4-7)5-12(21)22)19-15-9(17)6-11(20)13(14(15)18)16(23)24/h2-4,6,19-20H,5H2,1H3,(H,21,22)(H,23,24)

InChI Key

QQKNIFQTDAHPAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Hydroxybenzoic acid
Salicylic acid or derivatives
Aminobenzoic acid
Salicylic acid
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
3-halophenol
3-chlorophenol
3-fluorophenol
Benzoyl
P-aminophenol
Aminophenol
1-carboxy-2-haloaromatic compound
Aminotoluene
Aniline or substituted anilines
Fluorobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Chlorobenzene
Halobenzene
Aryl halide
Dicarboxylic acid or derivatives
Aryl chloride
Aryl fluoride
Vinylogous acid
Vinylogous halide
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organofluoride
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060770)

Organ

Kidney (HMDB: HMDB0060770)
Liver (HMDB: HMDB0060770)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060770)

Cellular substructure

Cytoplasm (HMDB: HMDB0060770)
Membrane (HMDB: HMDB0060770)

Source

Endogenous

Endogenous (HMDB: HMDB0060770)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.51	ALOGPS
logP	4.32	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.15 m³·mol⁻¹	ChemAxon
Polarizability	32.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.496	30932474
DeepCCS	[M-H]-	177.138	30932474
DeepCCS	[M-2H]-	211.291	30932474
DeepCCS	[M+Na]+	186.57	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	173.1	32859911
AllCCS	[M+Na-2H]-	172.4	32859911
AllCCS	[M+HCOO]-	171.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy-5-carboxy-lumiracoxib	CC1=CC(CC(O)=O)=C(NC2=C(F)C(C(O)=O)=C(O)C=C2Cl)C=C1	4879.3	Standard polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib	CC1=CC(CC(O)=O)=C(NC2=C(F)C(C(O)=O)=C(O)C=C2Cl)C=C1	2623.8	Standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib	CC1=CC(CC(O)=O)=C(NC2=C(F)C(C(O)=O)=C(O)C=C2Cl)C=C1	3014.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy-5-carboxy-lumiracoxib,1TMS,isomer #1	CC1=CC=C(NC2=C(Cl)C=C(O)C(C(=O)O)=C2F)C(CC(=O)O[Si](C)(C)C)=C1	2764.1	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TMS,isomer #2	CC1=CC=C(NC2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C)=C2F)C(CC(=O)O)=C1	2768.4	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TMS,isomer #3	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O)=C2F)C(CC(=O)O)=C1	2821.4	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TMS,isomer #4	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O)=C2F)[Si](C)(C)C)C(CC(=O)O)=C1	2742.4	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TMS,isomer #1	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O)=C2F)C(CC(=O)O[Si](C)(C)C)=C1	2804.9	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TMS,isomer #2	CC1=CC=C(NC2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C)=C2F)C(CC(=O)O[Si](C)(C)C)=C1	2759.3	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TMS,isomer #3	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C1	2696.5	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TMS,isomer #4	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2F)C(CC(=O)O)=C1	2825.1	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TMS,isomer #5	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C)=C2F)[Si](C)(C)C)C(CC(=O)O)=C1	2721.0	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TMS,isomer #6	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O)=C2F)[Si](C)(C)C)C(CC(=O)O)=C1	2764.2	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TMS,isomer #1	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2F)C(CC(=O)O[Si](C)(C)C)=C1	2830.8	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TMS,isomer #2	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C1	2745.3	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TMS,isomer #3	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C1	2696.2	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TMS,isomer #4	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2F)[Si](C)(C)C)C(CC(=O)O)=C1	2767.8	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,4TMS,isomer #1	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C1	2776.1	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,4TMS,isomer #1	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C1	2685.8	Standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,4TMS,isomer #1	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2F)[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C1	2984.5	Standard polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TBDMS,isomer #1	CC1=CC=C(NC2=C(Cl)C=C(O)C(C(=O)O)=C2F)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3027.7	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TBDMS,isomer #2	CC1=CC=C(NC2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)C(CC(=O)O)=C1	3031.9	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TBDMS,isomer #3	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2F)C(CC(=O)O)=C1	3081.5	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,1TBDMS,isomer #4	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C1	2973.4	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TBDMS,isomer #1	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2F)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3271.7	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TBDMS,isomer #2	CC1=CC=C(NC2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3237.8	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TBDMS,isomer #3	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3154.4	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TBDMS,isomer #4	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)C(CC(=O)O)=C1	3305.9	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TBDMS,isomer #5	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C1	3178.2	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,2TBDMS,isomer #6	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C1	3202.6	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TBDMS,isomer #1	CC1=CC=C(NC2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3479.9	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TBDMS,isomer #2	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3389.9	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TBDMS,isomer #3	CC1=CC=C(N(C2=C(Cl)C=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3374.5	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,3TBDMS,isomer #4	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C1	3419.8	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,4TBDMS,isomer #1	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3609.9	Semi standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,4TBDMS,isomer #1	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3373.4	Standard non polar	33892256
4'-Hydroxy-5-carboxy-lumiracoxib,4TBDMS,isomer #1	CC1=CC=C(N(C2=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C2F)[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C1	3368.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0129000000-821e4472ba0c38d67388	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib GC-MS (3 TMS) - 70eV, Positive	splash10-0zgi-3200970000-cfb9dcd19fdaf31b2d9e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 10V, Positive-QTOF	splash10-000i-0019000000-13563121f984216030c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 20V, Positive-QTOF	splash10-052o-0259000000-c588bbb065e2f6eaad8b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 40V, Positive-QTOF	splash10-06r5-1391000000-f4a62101e345bbf572f3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 10V, Negative-QTOF	splash10-0zfr-0009000000-985365e74c42e5f0b346	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 20V, Negative-QTOF	splash10-0bt9-0059000000-870c7e7cdb9735d38f53	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 40V, Negative-QTOF	splash10-06r6-2192000000-f43cfe545618a794486a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 10V, Positive-QTOF	splash10-0f79-0019000000-f9a9defef219fa42bd4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 20V, Positive-QTOF	splash10-052f-0079000000-2fd52087c48bdc3431ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 40V, Positive-QTOF	splash10-000l-0192000000-4f926df6b4289bb606f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 10V, Negative-QTOF	splash10-114i-0029000000-4c800fbb80c462ca04d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 20V, Negative-QTOF	splash10-06r6-0092000000-97d1626a98b6faaa9aff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5-carboxy-lumiracoxib 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769944

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4'-Hydroxy-5-carboxy-lumiracoxib (HMDB0060770)

MOL for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

3D MOL for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

3D SDF for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

3D-SDF for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

PDB for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

3D PDB for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

SMILES for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

INCHI for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

Structure for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

3D Structure for HMDB0060770 (4'-Hydroxy-5-carboxy-lumiracoxib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra