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enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-18 08:33:38 UTC

Update Date

2022-09-22 17:43:47 UTC

HMDB ID

HMDB0001923

Secondary Accession Numbers

HMDB01923

Metabolite Identification

Common Name

Naproxen

Description

Naproxen (INN) is a non-steroidal anti-inflammatory drug (NSAID) commonly used for the reduction of mild to moderate pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, injury (like fractures), menstrual cramps, tendonitis, bursitis, and the treatment of primary dysmenorrhea. Naproxen and naproxen sodium are marketed under various trade names including: Aleve, Anaprox, Naprogesic, Naprosyn, Naprelan; Naproxen is a non-steroidal anti-inflammatory drug (NSAID) commonly used for the reduction of mild to moderate pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, injury (like fractures), menstrual cramps, tendonitis, bursitis, and the treatment of primary dysmenorrhea. Naproxen and naproxen sodium are marketed under various trade names including: Aleve, Anaprox, Naprogesic, Naprosyn, Naprelan. Naproxen was first marketed as the prescription drug Naprosyn in 1976 and naproxen sodium was first marketed under the trade name Anaprox in 1980. It remains a prescription-only drug in much of the world. The U.S. Food and Drug Administration (FDA) approved the use of naproxen sodium as an over-the-counter (OTC) drug in 1991, where OTC preparations are sold under the trade name Aleve. In Australia, small packets of lower-strength preparations of naproxen sodium are Schedule 2 Pharmacy Medicines; Naproxen is a member of the 2-arylpropionic acid (profen) family of NSAIDs. It is an odorless, white to off-white crystalline substance. It is lipid-soluble, practically insoluble in water with a low pH (below pH 4), while freely soluble in water at 6 pH and above. Naproxen has a melting point of 153 degree centigrade.

Structure

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

HMDB0001923
     RDKit          3D
Naproxen
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.3242    0.8837    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.1089    1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.0724    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.9032    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.1747    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -0.5891    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.8649    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.2864   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.5792   -0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6489   -1.0451   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    0.7139    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.8352    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.7654   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.5430   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.8020   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.2350   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.4835   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    0.3345   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    1.8722   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    0.9986    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.3717    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.8247    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.5094    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.3109    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -0.7946   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.1235   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.4980   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.7975   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.9916   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4582   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.1243   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
M  END


  Mrv1652305271900232D          

 17 18  0  0  0  0            999 V2000
   -1.6795    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8929    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001923

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
CMWTZPSULFXXJA-VIFPVBQESA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.2592

> <EXACT_MASS>
230.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.805555879075378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.985785874666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190353313973411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411505428834

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.85350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naproxen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001923
     RDKit          3D
Naproxen
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.3242    0.8837    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.1089    1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.0724    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.9032    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.1747    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -0.5891    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.8649    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.2864   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.5792   -0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6489   -1.0451   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    0.7139    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.8352    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.7654   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.5430   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.8020   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.2350   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.4835   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    0.3345   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    1.8722   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    0.9986    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.3717    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.8247    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.5094    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.3109    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -0.7946   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.1235   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.4980   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.7975   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.9916   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4582   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.1243   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.135   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.469   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.469  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.135  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.801  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.801   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.468   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.468  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.866  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.866   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.200   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.533   1.155   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.533  -0.385   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.867   1.925   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.200   3.465   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.802  -1.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.802  -2.695   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16    3   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0001923
HETATM    1  C1  UNL     1       5.324   0.884   0.237  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.503   0.109   1.039  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.152  -0.072   0.907  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.531  -0.903   1.839  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.195  -1.175   1.831  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.417  -0.589   0.838  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.923  -0.865   0.835  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.711  -0.286  -0.151  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.180  -0.579  -0.172  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.649  -1.045  -1.515  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.873   0.714   0.131  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.611   0.835   1.120  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.650   1.765  -0.744  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.152   0.543  -1.098  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.221   0.802  -1.063  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.995   0.235  -0.096  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.361   0.483  -0.049  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.482   0.334  -0.733  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.952   1.872  -0.027  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.309   0.999   0.768  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.132  -1.372   2.627  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.711  -1.825   2.560  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.379  -1.509   1.564  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.417  -1.311   0.635  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.730  -0.795  -1.641  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.451  -2.123  -1.694  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.115  -0.498  -2.316  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.127   1.798  -1.652  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.763   0.992  -1.865  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.642   1.458  -1.818  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.803   1.124  -0.778  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   16
CONECT    7    8    8   23
CONECT    8    9   14
CONECT    9   10   11   24
CONECT   10   25   26   27
CONECT   11   12   12   13
CONECT   13   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17
CONECT   17   31
END

HMDB0001923
     RDKit          3D
Naproxen
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.3242    0.8837    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.1089    1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.0724    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.9032    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.1747    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -0.5891    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.8649    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.2864   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.5792   -0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6489   -1.0451   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    0.7139    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.8352    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.7654   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.5430   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.8020   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.2350   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.4835   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    0.3345   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    1.8722   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    0.9986    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.3717    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.8247    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.5094    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.3109    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -0.7946   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.1235   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.4980   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.7975   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.9916   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4582   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.1243   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid	ChEBI
(+)-(S)-Naproxen	ChEBI
(+)-2-(6-Methoxy-2-naphthyl)propionic acid	ChEBI
(+)-2-(Methoxy-2-naphthyl)-propionic acid	ChEBI
(+)-2-(Methoxy-2-naphthyl)-propionsaeure	ChEBI
(+)-Naproxen	ChEBI
(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid	ChEBI
(S)-(+)-Naproxen	ChEBI
(S)-2-(6-Methoxy-2-naphthyl)propanoic acid	ChEBI
(S)-2-(6-Methoxy-2-naphthyl)propionic acid	ChEBI
(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid	ChEBI
(S)-Naproxen	ChEBI
Naproxene	ChEBI
Naproxeno	ChEBI
Naproxenum	ChEBI
Naprosyn	Kegg
(+)-(S)-6-Methoxy-a-methyl-2-naphthaleneacetate	Generator
(+)-(S)-6-Methoxy-a-methyl-2-naphthaleneacetic acid	Generator
(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate	Generator
(+)-(S)-6-Methoxy-α-methyl-2-naphthaleneacetate	Generator
(+)-(S)-6-Methoxy-α-methyl-2-naphthaleneacetic acid	Generator
(+)-2-(6-Methoxy-2-naphthyl)propionate	Generator
(+)-2-(Methoxy-2-naphthyl)-propionate	Generator
(S)-(+)-2-(6-Methoxy-2-naphthyl)propionate	Generator
(S)-2-(6-Methoxy-2-naphthyl)propanoate	Generator
(S)-2-(6-Methoxy-2-naphthyl)propionate	Generator
(S)-6-Methoxy-a-methyl-2-naphthaleneacetate	Generator
(S)-6-Methoxy-a-methyl-2-naphthaleneacetic acid	Generator
(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate	Generator
(S)-6-Methoxy-α-methyl-2-naphthaleneacetate	Generator
(S)-6-Methoxy-α-methyl-2-naphthaleneacetic acid	Generator
2-(6-Methoxy-2-naphthyl)propionic acid	HMDB
Acusprain	HMDB
Anexopen	HMDB
Apronax	HMDB
Artagen	HMDB
Arthrisil	HMDB
Artrixen	HMDB
Artroxen	HMDB
Atiflan	HMDB
Axer	HMDB
Bipronyl	HMDB
Calosen	HMDB
Clinosyn	HMDB
Congex	HMDB
D-Naproxen	HMDB
Danaprox	HMDB
Daprox	HMDB
Diocodal	HMDB
DL Naproxen	HMDB
DL-Naproxen	HMDB
Duk	HMDB
Dysmenalgit	HMDB
Dysmenalgit N	HMDB
Ec-naprosyn	HMDB
Equiproxen	HMDB
Flexipen	HMDB
Floginax	HMDB
Fuxen	HMDB
Genoxen	HMDB
Lefaine	HMDB
Leniartil	HMDB
Nafasol	HMDB
Naixan	HMDB
Nalyxan	HMDB
Napflam	HMDB
Napmel	HMDB
Naposin	HMDB
Naprosyne	HMDB
Naproxen sodium	HMDB
Novonaprox	HMDB
Nycopren	HMDB
Opipramol	HMDB
Anaprox	HMDB
Methoxypropiocin	HMDB
Naprosin	HMDB
Proxen	HMDB
Aleve	HMDB
Sodium, naproxen	HMDB
MNPA	HMDB
Synflex	HMDB
Naproxenate, sodium	HMDB
Sodium naproxenate	HMDB

Chemical Formula

C₁₄H₁₄O₃

Average Molecular Weight

230.2592

Monoisotopic Molecular Weight

230.094294314

IUPAC Name

(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

Traditional Name

naproxen

CAS Registry Number

22204-53-1

SMILES

COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O

InChI Identifier

InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

InChI Key

CMWTZPSULFXXJA-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Anisole
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:7476 )
methoxynaphthalene (CHEBI:7476 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.016 mg/mL at 25 °C	Not Available
LogP	3.18	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Baker	154.833	30932474
[M+H]+	Not Available	154.833	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002017

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.85 m³·mol⁻¹	ChemAxon
Polarizability	24.81 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
DarkChem	[M+H]+	155.312	31661259
DarkChem	[M-H]-	154.74	31661259
AllCCS	[M+H]+	151.836	32859911
AllCCS	[M-H]-	156.006	32859911
DeepCCS	[M+H]+	158.311	30932474
DeepCCS	[M-H]-	155.953	30932474
DeepCCS	[M-2H]-	188.871	30932474
DeepCCS	[M+Na]+	164.404	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	155.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Naproxen	COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O	3664.1	Standard polar	33892256
Naproxen	COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O	2024.7	Standard non polar	33892256
Naproxen	COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O	2148.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Naproxen,1TMS,isomer #1	COC1=CC=C2C=C([C@H](C)C(=O)O[Si](C)(C)C)C=CC2=C1	2099.3	Semi standard non polar	33892256
Naproxen,1TBDMS,isomer #1	COC1=CC=C2C=C([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1	2372.3	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 - Naproxen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-1920000000-dfcdd431a9b1898cd2d2	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naproxen GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9840000000-4be264b19923ce29c773	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naproxen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naproxen 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 - Naproxen Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-001i-0190000000-64cc22cce1238357760e	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-0f79-0900000000-17f4e93fda31d93027a1	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-0fr6-0900000000-4dd08568cff27d62d867	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-000i-0910000000-149b16cac2d80de64d8a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-00di-0900000000-e7dfead967f29853140d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-01b9-0900000000-f5f45cee188a08ef62b1	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-014i-0900000000-6c076658da1c69f1b909	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-014i-0900000000-2e1269f26d5b927bca33	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-000i-0900000000-68cd0c5a3fcc15470c14	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00di-0900000000-64e5ecb5632e32f89b2d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ , negative-QTOF	splash10-000i-0910000000-149b16cac2d80de64d8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ , negative-QTOF	splash10-00di-0900000000-e7dfead967f29853140d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ , negative-QTOF	splash10-01b9-0900000000-f5f45cee188a08ef62b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ , negative-QTOF	splash10-014i-0900000000-6c076658da1c69f1b909	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-QQ , negative-QTOF	splash10-014i-0900000000-2e1269f26d5b927bca33	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen LC-ESI-IT , positive-QTOF	splash10-000i-0900000000-b913db958cba90673250	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen 35V, Negative-QTOF	splash10-01b9-0900000000-f35f797484d025dc2013	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Naproxen 35V, Positive-QTOF	splash10-004l-4900000000-e4dd2dd07b393d508ee4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 10V, Positive-QTOF	splash10-001i-0390000000-8bab8d5b4ea21227ea6c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 20V, Positive-QTOF	splash10-01q0-0960000000-f66eabdbaeb345d69ff8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 40V, Positive-QTOF	splash10-0zi0-0900000000-74f939f129b9072f0315	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 10V, Negative-QTOF	splash10-004i-0390000000-b9c68cf2920eb7b41eac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 20V, Negative-QTOF	splash10-00n0-0950000000-7e56ebeb218436f98f52	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 40V, Negative-QTOF	splash10-066r-2910000000-2191f1b5cabc1a005c8c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naproxen 10V, Negative-QTOF	splash10-00n0-0920000000-eca41f81604c83496084	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Epidermis
Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Naproxen Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	302.0 +/- 53.0 uM	Adult (>18 years old)	Female	Normal	11925405	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB00788

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022741

KNApSAcK ID

Not Available

Chemspider ID

137720

KEGG Compound ID

C01517

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Naproxen

METLIN ID

1461

PubChem Compound

156391

PDB ID

Not Available

ChEBI ID

7476

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)

Download (PDF)

General References

Haupt D, Pettersson C, Westerlund D: Separation of (R)- and (S)-naproxen using micellar chromatography and an alpha 1-acid-glycoprotein column: application for chiral monitoring in human liver microsomes by coupled-column chromatography. J Biochem Biophys Methods. 1992 Dec;25(4):273-84. [PubMed:1494036 ]
Rossat J, Maillard M, Nussberger J, Brunner HR, Burnier M: Renal effects of selective cyclooxygenase-2 inhibition in normotensive salt-depleted subjects. Clin Pharmacol Ther. 1999 Jul;66(1):76-84. [PubMed:10430112 ]
Cakrt M, Hercegova A, Lesko J, Polonsky J, Sadecka J, Skacani I: Isotachophoretic determination of naproxen in the presence of its metabolite in human serum. J Chromatogr A. 2001 May 4;916(1-2):207-14. [PubMed:11382293 ]
Bertin P, Lapicque F, Payan E, Rigaud M, Bailleul F, Jaeger S, Treves R, Netter P: Sodium naproxen: concentration and effect on inflammatory response mediators in human rheumatoid synovial fluid. Eur J Clin Pharmacol. 1994;46(1):3-7. [PubMed:8005184 ]
Ozkaya-Bayazit E: Topical provocation in fixed drug eruption due to metamizol and naproxen. Clin Exp Dermatol. 2004 Jul;29(4):419-22. [PubMed:15245546 ]
Bruno R, Iliadis A, Jullien I, Guego M, Pinhas H, Cunci S, Cano JP: Naproxen kinetics in synovial fluid of patients with osteoarthritis. Br J Clin Pharmacol. 1988 Jul;26(1):41-4. [PubMed:3203059 ]
Fagerholm U, Breuer O, Swedmark S, Hoogstraate J: Pre-clinical pharmacokinetics of the cyclooxygenase-inhibiting nitric oxide donor (CINOD) AZD3582. J Pharm Pharmacol. 2005 May;57(5):587-97. [PubMed:15901348 ]
Schwartz JI, Vandormael K, Malice MP, Kalyani RN, Lasseter KC, Holmes GB, Gertz BJ, Gottesdiener KM, Laurenzi M, Redfern KJ, Brune K: Comparison of rofecoxib, celecoxib, and naproxen on renal function in elderly subjects receiving a normal-salt diet. Clin Pharmacol Ther. 2002 Jul;72(1):50-61. [PubMed:12152004 ]
Hercegova A, Sadecka J, Polonsky J: Determination of some antirheumatics by capillary isotachophoresis. Electrophoresis. 2000 Aug;21(14):2842-7. [PubMed:11001292 ]
Jick H, Derby LE, Garcia Rodriguez LA, Jick SS, Dean AD: Nonsteroidal antiinflammatory drugs and certain rare, serious adverse events: a cohort study. Pharmacotherapy. 1993 May-Jun;13(3):212-7. [PubMed:8321735 ]
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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

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

Showing metabocard for Naproxen (HMDB0001923)

MOL for HMDB0001923 (Naproxen)

3D MOL for HMDB0001923 (Naproxen)

3D SDF for HMDB0001923 (Naproxen)

3D-SDF for HMDB0001923 (Naproxen)

PDB for HMDB0001923 (Naproxen)

3D PDB for HMDB0001923 (Naproxen)

SMILES for HMDB0001923 (Naproxen)

INCHI for HMDB0001923 (Naproxen)

Structure for HMDB0001923 (Naproxen)

3D Structure for HMDB0001923 (Naproxen)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes