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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:25 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005011

Secondary Accession Numbers

HMDB05011

Metabolite Identification

Common Name

Clopidogrel

Description

Clopidogrel is a potent oral antiplatelet agent often used in the treatment of coronary artery disease, peripheral vascular disease, and cerebrovascular disease. It is marketed by Bristol-Myers Squibb and Sanofi-Aventis under the trade name Plavix. -- Wikipedia ; Clopidogrel is a potent oral antiplatelet agent often used in the treatment of coronary artery disease, peripheral vascular disease, and cerebrovascular disease. It is marketed by Bristol-Myers Squibb and Sanofi-Aventis under the trade name Plavix. It is also marketed in the generic form by Apotex, a large Canadian generic pharmaceutical company, though an injunction to withhold further shipments of their form is in effect while patent issues are dealt with. In 2005 it was the world's second highest selling pharmaceutical with sales of US$5.9 billion.

Structure

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

HMDB0005011
     RDKit          3D
Clopidogrel
 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.3698    3.6827    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.4133   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.8402   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    2.4991    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.5085   -0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5220   -0.5207   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4043   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -2.3743   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -2.4897    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -1.6189    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.6391    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    0.4570    2.2607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.1738   -0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.9577   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.5166   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.0652   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.0108    0.9510 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.0110    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.3892    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.8969    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.1234   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.6665    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    4.5133   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    3.7995    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.6413   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -1.3247   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -3.0480   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -3.2619    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.7267    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.9021   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    2.0399   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.3323   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.3143   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -1.2713    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -2.0759    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.7590    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -1.6041   -1.4065 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 11  6  1  0
 21 13  1  0
 20 16  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 21 37  1  0
M  END


  Mrv0541 05291309392D          

 22 24  0  0  1  0            999 V2000
    2.3645    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0005011

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

> <INCHI_KEY>
GKTWGGQPFAXNFI-HNNXBMFYSA-N

> <FORMULA>
C16H16ClNO2S

> <MOLECULAR_WEIGHT>
321.822

> <EXACT_MASS>
321.059027158

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1860321714566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.031763907999999

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.137540159712261

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
84.92699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopidogrel

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0005011
     RDKit          3D
Clopidogrel
 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.3698    3.6827    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.4133   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.8402   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    2.4991    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.5085   -0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5220   -0.5207   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4043   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -2.3743   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -2.4897    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -1.6189    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.6391    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    0.4570    2.2607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.1738   -0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.9577   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.5166   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.0652   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.0108    0.9510 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.0110    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.3892    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.8969    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.1234   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.6665    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    4.5133   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    3.7995    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.6413   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -1.3247   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -3.0480   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -3.2619    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.7267    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.9021   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    2.0399   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.3323   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.3143   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -1.2713    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -2.0759    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.7590    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -1.6041   -1.4065 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 11  6  1  0
 21 13  1  0
 20 16  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 29-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-MAY-13         0                                  
HETATM    1 Cl   UNK     0       4.414   1.155   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      12.540  -3.164   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0       8.415  -1.155   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.415  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.748  -3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.540  -0.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.438  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.748  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -3.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.747   1.925   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.415   1.925   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.748   2.695   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       7.480  -1.873   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2    9   12                                                       
CONECT    3    4    5    6                                                  
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    3   10   18   22                                             
CONECT    7    4    9                                                       
CONECT    8    5    9   11                                                  
CONECT    9    2    7    8                                                  
CONECT   10    6   13   14                                                  
CONECT   11    8   12                                                       
CONECT   12    2   11                                                       
CONECT   13    1   10   15                                                  
CONECT   14   10   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    6                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0005011
HETATM    1  C1  UNL     1      -2.370   3.683   0.470  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.112   2.413  -0.104  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.848   1.840  -0.183  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.103   2.499   0.287  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.616   0.509  -0.793  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.522  -0.521  -0.228  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.153  -1.404  -1.075  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.996  -2.374  -0.637  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.238  -2.490   0.718  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.620  -1.619   1.589  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.766  -0.639   1.117  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -0.997   0.457   2.261  1.00  0.00          CL  
HETATM   13  N1  UNL     1       0.729   0.174  -0.814  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.568   0.958  -1.610  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.028   0.517  -1.577  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.316  -0.065  -0.210  1.00  0.00           C  
HETATM   17  S1  UNL     1       4.574   0.011   0.951  1.00  0.00           S  
HETATM   18  C13 UNL     1       3.910  -1.011   2.139  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.712  -1.389   1.593  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.412  -0.897   0.379  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.174  -1.123  -0.468  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.931   3.666   1.511  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.884   4.513  -0.041  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.473   3.800   0.596  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.949   0.641  -1.876  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.973  -1.325  -2.160  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.474  -3.048  -1.329  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.909  -3.262   1.098  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.823  -1.727   2.639  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.245   0.902  -2.697  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.590   2.040  -1.375  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.114  -0.332  -2.283  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.733   1.314  -1.790  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.365  -1.271   3.089  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.068  -2.076   2.189  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.437  -1.759   0.032  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.576  -1.604  -1.406  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   25
CONECT    6    7    7   11
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12
CONECT   13   14   21
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   20   20
CONECT   17   18
CONECT   18   19   19   34
CONECT   19   20   35
CONECT   20   21
CONECT   21   36   37
END

HMDB0005011
     RDKit          3D
Clopidogrel
 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.3698    3.6827    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.4133   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.8402   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    2.4991    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.5085   -0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5220   -0.5207   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4043   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -2.3743   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -2.4897    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -1.6189    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.6391    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    0.4570    2.2607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.1738   -0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.9577   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.5166   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.0652   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.0108    0.9510 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.0110    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.3892    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.8969    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.1234   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.6665    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    4.5133   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    3.7995    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.6413   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -1.3247   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -3.0480   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -3.2619    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.7267    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.9021   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    2.0399   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.3323   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.3143   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -1.2713    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -2.0759    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.7590    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -1.6041   -1.4065 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 11  6  1  0
 21 13  1  0
 20 16  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 21 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Clopidogrel	ChEBI
Clopidogrelum	ChEBI
Plavix	Kegg
(+)-(S)-Clopidogrel	HMDB
(S)-Clopidogrel	HMDB
Clopidogrel bisulfate	HMDB
Clopidogrel bisulphate	HMDB
Isocover	HMDB
Clopidogrel sandoz	HMDB
Clopidogrel hydrochloride	HMDB
BMS Brand 1 OF clopidogrel bisulfate	HMDB
Clopidogrel napadisilate	HMDB
Clopidogrel, (+)(S)-isomer	HMDB
BMS Brand 2 OF clopidogrel bisulfate	HMDB
Clopidogrel besylate	HMDB
Iscover	HMDB
Clopidogrel-mepha	HMDB
Clopidogrel besilate	HMDB
Clopidogrel mepha	HMDB

Chemical Formula

C₁₆H₁₆ClNO₂S

Average Molecular Weight

321.822

Monoisotopic Molecular Weight

321.059027158

IUPAC Name

methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate

Traditional Name

clopidogrel

CAS Registry Number

113665-84-2

SMILES

[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

InChI Key

GKTWGGQPFAXNFI-HNNXBMFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Thienopyridine
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Methyl ester
Thiophene
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methyl ester (CHEBI:37941 )
monochlorobenzenes (CHEBI:37941 )
thienopyridine (CHEBI:37941 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0005011)

Cellular element

Platelet (HMDB: HMDB0005011)

Organ

Liver (HMDB: HMDB0005011)

Cell

Hematocyte

Platelet (HMDB: HMDB0005011)

Cellular substructure

Membrane (HMDB: HMDB0005011)

Process

Naturally occurring process

Biological process

Biochemical pathway

Clopidogrel Action Pathway (HMDB: HMDB0005011)

Drug action pathway

Clopidogrel Action Pathway (PathBank: SMP0000260)

Metabolic pathway

Clopidogrel Metabolism Pathway (PathBank: SMP0000610)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0005011)

Physical Properties

State

Solid

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	0.012 g/L	ALOGPS
logP	3.84	ALOGPS
logP	4.03	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	5.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.93 m³·mol⁻¹	ChemAxon
Polarizability	33.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.18	30932474
DeepCCS	[M-H]-	160.822	30932474
DeepCCS	[M-2H]-	195.007	30932474
DeepCCS	[M+Na]+	170.038	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.4	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	171.9	32859911
AllCCS	[M+Na-2H]-	171.6	32859911
AllCCS	[M+HCOO]-	171.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clopidogrel	[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	3343.8	Standard polar	33892256
Clopidogrel	[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	2341.1	Standard non polar	33892256
Clopidogrel	[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	2348.6	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 - Clopidogrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3980000000-d577843e19cf599f8a0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clopidogrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clopidogrel 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 - Clopidogrel LC-ESI-qTof , Positive-QTOF	splash10-0229-0967000000-6c51c479e90818ec703b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel , positive-QTOF	splash10-0229-0967000000-6c51c479e90818ec703b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel , positive-QTOF	splash10-0a4i-2900000000-be6dbedd4a0c4f60d0dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 50V, Positive-QTOF	splash10-0a4i-0900000000-6cfdcd4344e312b9152e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 20V, Positive-QTOF	splash10-03di-0592000000-7840275de971a1c4cd01	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 10V, Positive-QTOF	splash10-00di-0039000000-c8efc33e40006dfa1d04	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 30V, Positive-QTOF	splash10-053r-0910000000-19b1ace18c36bc486855	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 40V, Positive-QTOF	splash10-0a4i-0900000000-c7ca4d76836b437c0027	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 35V, Positive-QTOF	splash10-0230-0935000000-9e8f08289a74a12e1d1b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clopidogrel 50V, Positive-QTOF	splash10-0a4i-0900000000-240a5f13f03a49f5ab78	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 10V, Positive-QTOF	splash10-00di-0159000000-17a9fe29b343cd5ca501	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 20V, Positive-QTOF	splash10-022l-0192000000-f551440009ad0c2d2404	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 40V, Positive-QTOF	splash10-08fr-2950000000-aea6a4e495e819b37fdb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 10V, Negative-QTOF	splash10-00di-0059000000-71b4a913e2ab55e93430	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 20V, Negative-QTOF	splash10-00dr-0296000000-023d1bb858121c6c9158	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 40V, Negative-QTOF	splash10-03di-8940000000-ec8e591212f5c1afd516	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 10V, Negative-QTOF	splash10-00di-0189000000-c0c4fea994ad59c6af4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 20V, Negative-QTOF	splash10-03e9-5290000000-384f9f4c95308bc8487a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 40V, Negative-QTOF	splash10-001i-7790000000-5865fdee9334a4d1d30d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 10V, Positive-QTOF	splash10-00di-0009000000-2bc03219cf962da0b1ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 20V, Positive-QTOF	splash10-00di-0449000000-3d2799457a93e03f946b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrel 40V, Positive-QTOF	splash10-01t9-0920000000-0c740a018e7a5007c257	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Liver
Platelet

Pathways

Name	SMPDB/PathBank	KEGG
Clopidogrel Action Pathway		Not Available
Clopidogrel Metabolism Pathway		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00758

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023584

KNApSAcK ID

Not Available

Chemspider ID

54632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clopidogrel

METLIN ID

3965

PubChem Compound

60606

PDB ID

Not Available

ChEBI ID

37941

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Bousquet, Andre; Musolino, Andree. Hydroxyacetic ester derivatives, namely (R)-methyl 2-(sulfonyloxy)-2-(chlorophenyl)acetates, preparation method, and use as synthesis intermediates for clopidogrel. PCT Int. Appl. (1999), 35 p

Material Safety Data Sheet (MSDS)

Not Available

General References

Eikelboom JW, Hankey GJ, Thom J, Claxton A, Yi Q, Gilmore G, Staton J, Barden A, Norman PE: Enhanced antiplatelet effect of clopidogrel in patients whose platelets are least inhibited by aspirin: a randomized crossover trial. J Thromb Haemost. 2005 Dec;3(12):2649-55. [PubMed:16359503 ]
Contreres JO, Dupuy E, Job B, Habib A, Bryckaert M, Rosa JP, Simoneau G, Herbert JM, Savi P, Levy-Toledano S: Effect of clopidogrel administration to healthy volunteers on platelet phosphorylation events triggered by ADP. Br J Haematol. 2003 Feb;120(4):633-42. [PubMed:12588350 ]
Lev EI, Patel RT, Maresh KJ, Guthikonda S, Granada J, DeLao T, Bray PF, Kleiman NS: Aspirin and clopidogrel drug response in patients undergoing percutaneous coronary intervention: the role of dual drug resistance. J Am Coll Cardiol. 2006 Jan 3;47(1):27-33. Epub 2005 Dec 9. [PubMed:16386660 ]
Savion N, Varon D: Impact--the cone and plate(let) analyzer: testing platelet function and anti-platelet drug response. Pathophysiol Haemost Thromb. 2006;35(1-2):83-8. [PubMed:16855351 ]
van Hecken A, Depre M, Wynants K, Vanbilloen H, Verbruggen A, Arnout J, Vanhove P, Cariou R, De Schepper PJ: Effect of clopidogrel on naproxen-induced gastrointestinal blood loss in healthy volunteers. Drug Metabol Drug Interact. 1998;14(3):193-205. [PubMed:10366994 ]
Craft RM, Chavez JJ, Snider CC, Muenchen RA, Carroll RC: Comparison of modified Thrombelastograph and Plateletworks whole blood assays to optical platelet aggregation for monitoring reversal of clopidogrel inhibition in elective surgery patients. J Lab Clin Med. 2005 Jun;145(6):309-15. [PubMed:15976759 ]
Chen YG, Xu F, Zhang Y, Ji QS, Sun Y, Lu RJ, Li RJ: Effect of aspirin plus clopidogrel on inflammatory markers in patients with non-ST-segment elevation acute coronary syndrome. Chin Med J (Engl). 2006 Jan 5;119(1):32-6. [PubMed:16454979 ]
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Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

2. Cytochrome P450 2B6

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. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

Enzyme Details

3. Cytochrome P450 3A5

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.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

Enzyme Details

4. P-selectin

General function:: Involved in binding
Specific function:: Ca(2+)-dependent receptor for myeloid cells that binds to carbohydrates on neutrophils and monocytes. Mediates the interaction of activated endothelial cells or platelets with leukocytes. The ligand recognized is sialyl-Lewis X. Mediates rapid rolling of leukocyte rolling over vascular surfaces during the initial steps in inflammation through interaction with PSGL1
Gene Name:: SELP
Uniprot ID:: P16109
Molecular weight:: 90833.1

Enzyme Details

5. P2Y purinoceptor 12

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for ADP and ATP coupled to G-proteins that inhibit the adenylyl cyclase second messenger system. Not activated by UDP and UTP. Involved in platelets aggregation
Gene Name:: P2RY12
Uniprot ID:: Q9H244
Molecular weight:: 39438.4

Showing metabocard for Clopidogrel (HMDB0005011)

MOL for HMDB0005011 (Clopidogrel)

3D MOL for HMDB0005011 (Clopidogrel)

3D SDF for HMDB0005011 (Clopidogrel)

3D-SDF for HMDB0005011 (Clopidogrel)

PDB for HMDB0005011 (Clopidogrel)

3D PDB for HMDB0005011 (Clopidogrel)

SMILES for HMDB0005011 (Clopidogrel)

INCHI for HMDB0005011 (Clopidogrel)

Structure for HMDB0005011 (Clopidogrel)

3D Structure for HMDB0005011 (Clopidogrel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes