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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015126

Secondary Accession Numbers

HMDB15126

Metabolite Identification

Common Name

Oxaprozin

Description

Oxaprozin is only found in individuals that have used or taken this drug. It is a non-narcotic, non-steroidal anti-inflammatory drug (NSAID), used to relieve the inflammation, swelling, stiffness, and joint pain associated with osteoarthritis and rheumatoid arthritis.Anti-inflammatory effects of Oxaprozin are believed to be due to inhibition of cylooxygenase in platelets which leads to the blockage of prostaglandin synthesis. Antipyretic effects may be due to action on the hypothalamus, resulting in an increased peripheral blood flow, vasodilation, and subsequent heat dissipation. Oxaprozin is a non-selective NSAID, with a cell assay system showing lower COX-2 selectivity implying higher COX-1 selectivity.

Structure

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

HMDB0015126
     RDKit          3D
Oxaprozin
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0059   -1.1648    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.5535    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143   -0.3416   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.0596    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -1.2540    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.7495    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.4953    0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.4839    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.6137    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    2.0240   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    3.1011   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    3.7540    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    3.3519    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.2761    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.8194   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.4262   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -2.1300    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -2.7202    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -2.5758   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.8766   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.2972   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.5042   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.3221   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.4472    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.6205   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.9661    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.7046   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.5378   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    3.4815   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    4.5990    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    3.8709    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.9583    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.2623    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -3.2747    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -3.0484   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.7917   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.7728   -2.4103 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22  6  1  0
 14  9  1  0
 21 16  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

991
  Mrv0541 02231215092D          

 22 24  0  0  0  0            999 V2000
    3.9298    0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015126

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

> <INCHI_KEY>
OFPXSFXSNFPTHF-UHFFFAOYSA-N

> <FORMULA>
C18H15NO3

> <MOLECULAR_WEIGHT>
293.3166

> <EXACT_MASS>
293.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.689301840890796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diphenyl-1,3-oxazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.463366851666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.953936803449895

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880169257249549

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
81.87930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaprozin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015126
     RDKit          3D
Oxaprozin
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0059   -1.1648    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.5535    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143   -0.3416   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.0596    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -1.2540    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.7495    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.4953    0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.4839    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.6137    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    2.0240   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    3.1011   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    3.7540    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    3.3519    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.2761    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.8194   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.4262   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -2.1300    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -2.7202    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -2.5758   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.8766   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.2972   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.5042   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.3221   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.4472    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.6205   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.9661    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.7046   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.5378   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    3.4815   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    4.5990    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    3.8709    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.9583    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.2623    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -3.2747    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -3.0484   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.7917   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.7728   -2.4103 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22  6  1  0
 14  9  1  0
 21 16  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 991                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.336   0.456   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.238   5.761   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   4.194   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.320  -1.009   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.812  -1.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.566  -1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.796   0.456   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.890   1.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.276  -1.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.566  -3.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.517   3.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.421  -0.454   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.596  -2.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.899  -4.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.232  -4.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.885  -0.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.061  -3.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.899  -5.764   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.232  -5.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.612   4.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.205  -2.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.566  -6.534   0.000  0.00  0.00           C+0
CONECT    1    5    7                                                       
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4    6    7                                                       
CONECT    5    1    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    1    4    8                                                  
CONECT    8    7   11                                                       
CONECT    9    5   12   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    8   20                                                       
CONECT   12    9   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   10   19                                                       
CONECT   16   12   21                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   22                                                       
CONECT   20    2    3   11                                                  
CONECT   21   16   17                                                       
CONECT   22   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0015126
HETATM    1  O1  UNL     1       6.006  -1.165   1.661  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.634  -0.553   0.642  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.514  -0.342  -0.388  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.249  -0.060   0.548  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.349  -1.254   0.263  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.955  -0.749   0.169  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.512   0.495   0.297  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.158   0.484   0.132  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.757   1.614   0.189  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.470   2.024  -0.915  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.325   3.101  -0.796  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.456   3.754   0.429  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.747   3.352   1.543  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.897   2.276   1.410  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.190  -0.819  -0.099  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.483  -1.426  -0.343  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.140  -2.130   0.635  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.388  -2.720   0.399  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.946  -2.576  -0.851  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.311  -1.877  -1.850  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.062  -1.297  -1.584  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.929  -1.504  -0.064  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.251  -0.322  -1.379  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.896   0.447   1.464  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.148   0.620  -0.333  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.492  -1.966   1.110  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.673  -1.705  -0.710  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.387   1.538  -1.881  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.915   3.481  -1.607  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.116   4.599   0.555  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.860   3.871   2.487  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.335   1.958   2.296  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.731  -2.262   1.629  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.909  -3.275   1.167  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.922  -3.048  -1.004  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.786  -1.792  -2.810  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.631  -0.773  -2.410  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    7   22
CONECT    7    8
CONECT    8    9   15   15
CONECT    9   10   10   14
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   32
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   37
END

HMDB0015126
     RDKit          3D
Oxaprozin
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0059   -1.1648    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.5535    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143   -0.3416   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.0596    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -1.2540    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.7495    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.4953    0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.4839    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.6137    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    2.0240   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    3.1011   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    3.7540    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    3.3519    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.2761    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.8194   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.4262   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -2.1300    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -2.7202    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -2.5758   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.8766   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.2972   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.5042   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.3221   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.4472    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.6205   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.9661    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.7046   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.5378   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    3.4815   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    4.5990    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    3.8709    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.9583    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.2623    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -3.2747    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -3.0484   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.7917   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.7728   -2.4103 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22  6  1  0
 14  9  1  0
 21 16  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Danoprox	ChEBI
Daypro	ChEBI
Dayrun	ChEBI
Deflam	ChEBI
Duraprox	ChEBI
Oxaprozina	ChEBI
Oxaprozine	ChEBI
Oxaprozinum	ChEBI
Walix	ChEBI
Apo-oxaprozin	HMDB
4,5-Diphenyl-2-oxazolepropionic acid	HMDB
Rhoxal-oxaprozin	HMDB
Rhoxal oxaprozin	HMDB
Apo oxaprozin	HMDB
4,5 Diphenyl 2 oxazolepropionic acid	HMDB

Chemical Formula

C₁₈H₁₅NO₃

Average Molecular Weight

293.3166

Monoisotopic Molecular Weight

293.105193351

IUPAC Name

3-(diphenyl-1,3-oxazol-2-yl)propanoic acid

Traditional Name

oxaprozin

CAS Registry Number

21256-18-8

SMILES

OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

InChI Key

OFPXSFXSNFPTHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
2,4,5-trisubstituted 1,3-oxazole
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3-oxazoles (CHEBI:7822 )
monocarboxylic acid (CHEBI:7822 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015126)
Membrane (HMDB: HMDB0015126)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Oxaprozin Action Pathway (PathBank: SMP0000113)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158 - 159 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.032 g/L	Not Available
LogP	3.7	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	169.736	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001057

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.33	ALOGPS
logP	3.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.88 m³·mol⁻¹	ChemAxon
Polarizability	31.69 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	168.642	31661259
DarkChem	[M-H]-	168.713	31661259
DeepCCS	[M+H]+	166.526	30932474
DeepCCS	[M-H]-	164.168	30932474
DeepCCS	[M-2H]-	197.368	30932474
DeepCCS	[M+Na]+	172.619	30932474
AllCCS	[M+H]+	168.9	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.2	32859911
AllCCS	[M-H]-	171.7	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxaprozin	OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	3784.6	Standard polar	33892256
Oxaprozin	OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	2498.8	Standard non polar	33892256
Oxaprozin	OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	2480.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxaprozin,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)O1	2572.1	Semi standard non polar	33892256
Oxaprozin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)O1	2804.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxaprozin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-1490000000-20b13a86a35f44aa9a2a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxaprozin GC-MS (1 TMS) - 70eV, Positive	splash10-0fmj-9371000000-a881e15eec194d35556a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxaprozin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin LC-ESI-QTOF , positive-QTOF	splash10-0006-0090000000-a5f8be833748a4bcb3f8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin LC-ESI-QTOF , positive-QTOF	splash10-004i-0190000000-f93564dbf72195f07577	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0900000000-f1a9a64c5d1e03f85299	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0900000000-17067c043f8330e87007	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin LC-ESI-QTOF , positive-QTOF	splash10-0udi-2900000000-0bbeccadc1d2ba259240	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin , positive-QTOF	splash10-002f-0290000000-ac0cf9f1a6852adb199f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 10V, Positive-QTOF	splash10-0006-0090000000-a5f8be833748a4bcb3f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 20V, Positive-QTOF	splash10-004i-0190000000-f93564dbf72195f07577	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 40V, Positive-QTOF	splash10-0udi-0900000000-17067c043f8330e87007	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 30V, Positive-QTOF	splash10-0udi-0900000000-f1a9a64c5d1e03f85299	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 35V, Negative-QTOF	splash10-00di-0190000000-6de972b58705729cb22f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 30V, Positive-QTOF	splash10-0udi-0900000000-fe808a0df0f31e6f1a2e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 35V, Positive-QTOF	splash10-0ufr-0590000000-cc78c830743457153a9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxaprozin 50V, Positive-QTOF	splash10-0udi-2900000000-0bbeccadc1d2ba259240	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 10V, Positive-QTOF	splash10-002f-0090000000-388d0a348d00d079f7e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 20V, Positive-QTOF	splash10-002e-1190000000-d998a751228c6dfef9bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 40V, Positive-QTOF	splash10-004i-5910000000-9045a8361d563707064b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 10V, Negative-QTOF	splash10-0006-0090000000-c41ec34e2e965c08080b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 20V, Negative-QTOF	splash10-0006-1190000000-11f9f6e42bf117dcf8d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 40V, Negative-QTOF	splash10-0udi-7940000000-51103105d7b7cd85b06d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 10V, Positive-QTOF	splash10-0006-0090000000-56f7f47e6e9b17d76bc3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 20V, Positive-QTOF	splash10-002f-0090000000-9a0c1ac6fec37758187a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 40V, Positive-QTOF	splash10-0006-7900000000-676eadbc582b45ed0e0b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 10V, Negative-QTOF	splash10-0006-0090000000-46d2e34c49eafd844cd7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxaprozin 20V, Negative-QTOF	splash10-00di-0090000000-1ba64fb46695e32a17ac	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Oxaprozin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00991	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00991	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00991

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4453

KEGG Compound ID

C07356

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxaprozin

METLIN ID

Not Available

PubChem Compound

4614

PDB ID

Not Available

ChEBI ID

7822

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

# Zhou XP, Zhang MX, Sun W, Yang XH, Wang GS, Sui DY, Yu XF, Qu SC: Design, synthesis, and in-vivo evaluation of 4,5-diaryloxazole as novel nonsteroidal anti-inflammatory drug. Biol Pharm Bull. 2009 Dec;32(12):1986-90. 'Pubmed':http://www.ncbi.nlm.nih.gov/pubmed/19952416

Material Safety Data Sheet (MSDS)

Not Available

General References

Heller B, Tarricone R: Oxaprozin versus diclofenac in NSAID-refractory periarthritis pain of the shoulder. Curr Med Res Opin. 2004 Aug;20(8):1279-90. [PubMed:15324531 ]

Enzymes

Enzyme Details

1. Prostaglandin G/H synthase 2

General function:: Involved in peroxidase activity
Specific function:: Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:: PTGS2
Uniprot ID:: P35354
Molecular weight:: 68995.625

References

Yood MU, Watkins E, Wells K, Kucera G, Johnson CC: The impact of NSAID or COX-2 inhibitor use on the initiation of antihypertensive therapy. Pharmacoepidemiol Drug Saf. 2006 Dec;15(12):852-60. [PubMed:17024689 ]
Kawai S, Nishida S, Kato M, Furumaya Y, Okamoto R, Koshino T, Mizushima Y: Comparison of cyclooxygenase-1 and -2 inhibitory activities of various nonsteroidal anti-inflammatory drugs using human platelets and synovial cells. Eur J Pharmacol. 1998 Apr 17;347(1):87-94. [PubMed:9650852 ]
Kawai S: Cyclooxygenase selectivity and the risk of gastro-intestinal complications of various non-steroidal anti-inflammatory drugs: a clinical consideration. Inflamm Res. 1998 Oct;47 Suppl 2:S102-6. [PubMed:9831331 ]
Yamazaki R, Kusunoki N, Matsuzaki T, Hashimoto S, Kawai S: Nonsteroidal anti-inflammatory drugs induce apoptosis in association with activation of peroxisome proliferator-activated receptor gamma in rheumatoid synovial cells. J Pharmacol Exp Ther. 2002 Jul;302(1):18-25. [PubMed:12065695 ]
Zhou XP, Zhang MX, Sun W, Yang XH, Wang GS, Sui DY, Yu XF, Qu SC: Design, synthesis, and in-vivo evaluation of 4,5-diaryloxazole as novel nonsteroidal anti-inflammatory drug. Biol Pharm Bull. 2009 Dec;32(12):1986-90. [PubMed:19952416 ]
Ottonello L, Bertolotto M, Montecucco F, Bianchi G, Dallegri F: Delayed apoptosis of human monocytes exposed to immune complexes is reversed by oxaprozin: role of the Akt/IkappaB kinase/nuclear factor kappaB pathway. Br J Pharmacol. 2009 May;157(2):294-306. doi: 10.1111/j.1476-5381.2009.00162.x. Epub 2009 Mar 26. [PubMed:19338579 ]

Enzyme Details

2. Prostaglandin G/H synthase 1

General function:: Involved in peroxidase activity
Specific function:: May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:: PTGS1
Uniprot ID:: P23219
Molecular weight:: 68685.82

References

Kawai S: Cyclooxygenase selectivity and the risk of gastro-intestinal complications of various non-steroidal anti-inflammatory drugs: a clinical consideration. Inflamm Res. 1998 Oct;47 Suppl 2:S102-6. [PubMed:9831331 ]
Kean WF: Oxaprozin: kinetic and dynamic profile in the treatment of pain. Curr Med Res Opin. 2004 Aug;20(8):1275-7. [PubMed:15324530 ]
Zhou XP, Zhang MX, Sun W, Yang XH, Wang GS, Sui DY, Yu XF, Qu SC: Design, synthesis, and in-vivo evaluation of 4,5-diaryloxazole as novel nonsteroidal anti-inflammatory drug. Biol Pharm Bull. 2009 Dec;32(12):1986-90. [PubMed:19952416 ]
Ottonello L, Bertolotto M, Montecucco F, Bianchi G, Dallegri F: Delayed apoptosis of human monocytes exposed to immune complexes is reversed by oxaprozin: role of the Akt/IkappaB kinase/nuclear factor kappaB pathway. Br J Pharmacol. 2009 May;157(2):294-306. doi: 10.1111/j.1476-5381.2009.00162.x. Epub 2009 Mar 26. [PubMed:19338579 ]
Yood MU, Watkins E, Wells K, Kucera G, Johnson CC: The impact of NSAID or COX-2 inhibitor use on the initiation of antihypertensive therapy. Pharmacoepidemiol Drug Saf. 2006 Dec;15(12):852-60. [PubMed:17024689 ]

Enzyme Details

3. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Oxaprozin (HMDB0015126)

MOL for HMDB0015126 (Oxaprozin)

3D MOL for HMDB0015126 (Oxaprozin)

3D SDF for HMDB0015126 (Oxaprozin)

3D-SDF for HMDB0015126 (Oxaprozin)

PDB for HMDB0015126 (Oxaprozin)

3D PDB for HMDB0015126 (Oxaprozin)

SMILES for HMDB0015126 (Oxaprozin)

INCHI for HMDB0015126 (Oxaprozin)

Structure for HMDB0015126 (Oxaprozin)

3D Structure for HMDB0015126 (Oxaprozin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References