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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:38:04 UTC

Update Date

2021-09-26 22:57:25 UTC

HMDB ID

HMDB0247631

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clopidogrelum

Description

Clopidogrelum belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. In humans, clopidogrelum is involved in the clopidogrel metabolism pathway. Clopidogrelum is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Clopidogrelum. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clopidogrelum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clopidogrelum is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247631
     RDKit          3D
Clopidogrelum
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.4697    3.7024   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.3949   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.3854   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    1.6396    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.0364   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.8088    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -1.8996    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -2.5792    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.1851    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.0944    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.4245   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.9243   -1.2325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.3581    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.5979   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.4460   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.7056   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -0.7834    0.6674 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    0.6477    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.1536    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.4565    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.7200   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    4.2686   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    3.6543    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    4.2425   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.1585   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.2842    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -3.4454    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.6974    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -0.7960    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -2.0634   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -2.2085    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -2.4474   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.8750   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.0841    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.1092    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7079    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.8038   -1.1571 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  0
  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


  Mrv1652309112102382D          

 21 23  0  0  0  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247631

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N1CCC2=C(C1)C=CS2)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

> <INCHI_KEY>
GKTWGGQPFAXNFI-UHFFFAOYSA-N

> <FORMULA>
C16H16ClNO2S

> <MOLECULAR_WEIGHT>
321.82

> <EXACT_MASS>
321.0590276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17778929855987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 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>
4.7681601597124015

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
84.927

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247631
     RDKit          3D
Clopidogrelum
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.4697    3.7024   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.3949   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.3854   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    1.6396    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.0364   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.8088    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -1.8996    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -2.5792    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.1851    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.0944    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.4245   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.9243   -1.2325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.3581    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.5979   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.4460   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.7056   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -0.7834    0.6674 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    0.6477    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.1536    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.4565    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.7200   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    4.2686   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    3.6543    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    4.2425   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.1585   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.2842    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -3.4454    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.6974    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -0.7960    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -2.0634   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -2.2085    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -2.4474   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.8750   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.0841    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.1092    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7079    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.8038   -1.1571 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  0
  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                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      10.259   5.923   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.126   1.597   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    5   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0247631
HETATM    1  C1  UNL     1      -1.470   3.702  -0.373  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.249   2.395  -0.866  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.925   1.385  -0.009  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.823   1.640   1.249  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.656  -0.036  -0.357  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.808  -0.809   0.147  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.654  -1.900   0.968  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.770  -2.579   1.455  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.045  -2.185   1.133  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.230  -1.094   0.311  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.099  -0.424  -0.169  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -3.474   0.924  -1.233  1.00  0.00          CL  
HETATM   13  N1  UNL     1       0.616  -0.358   0.333  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.154  -1.598  -0.168  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.478  -1.446  -0.906  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.428  -0.706  -0.010  1.00  0.00           C  
HETATM   17  S1  UNL     1       4.972  -0.783   0.667  1.00  0.00           S  
HETATM   18  C13 UNL     1       4.946   0.648   1.599  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.705   1.154   1.346  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.900   0.457   0.505  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.511   0.720  -0.029  1.00  0.00           C  
HETATM   22  H1  UNL     1      -0.508   4.269  -0.297  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.882   3.654   0.655  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.172   4.242  -1.048  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.508  -0.159  -1.463  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.699  -2.284   1.286  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.660  -3.445   2.107  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.933  -2.697   1.500  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.235  -0.796   0.067  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.448  -2.063  -0.846  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.451  -2.208   0.723  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.875  -2.447  -1.142  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.386  -0.875  -1.830  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.725   1.084   2.256  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.402   2.109   1.834  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.223   1.708   0.376  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.579   0.804  -1.157  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

HMDB0247631
     RDKit          3D
Clopidogrelum
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.4697    3.7024   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.3949   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.3854   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    1.6396    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.0364   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.8088    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -1.8996    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -2.5792    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.1851    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.0944    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.4245   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.9243   -1.2325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.3581    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.5979   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.4460   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.7056   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -0.7834    0.6674 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    0.6477    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.1536    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.4565    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.7200   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    4.2686   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    3.6543    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    4.2425   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.1585   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.2842    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -3.4454    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.6974    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -0.7960    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -2.0634   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -2.2085    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -2.4474   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.8750   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.0841    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.1092    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7079    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.8038   -1.1571 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  0
  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
Methyl 2-(2-chlorophenyl)-2-{4h,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid	HMDB

Chemical Formula

C₁₆H₁₆ClNO₂S

Average Molecular Weight

321.82

Monoisotopic Molecular Weight

321.0590276

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C(N1CCC2=C(C1)C=CS2)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

InChI Key

GKTWGGQPFAXNFI-UHFFFAOYSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.84	ALOGPS
logP	4.03	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	4.77	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	33.18 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]+	164.614	30932474
DeepCCS	[M-H]-	162.256	30932474
DeepCCS	[M-2H]-	195.167	30932474
DeepCCS	[M+Na]+	170.708	30932474
AllCCS	[M+H]+	170.5	32859911
AllCCS	[M+H-H2O]+	167.3	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	171.8	32859911
AllCCS	[M+Na-2H]-	171.4	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.0181 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1959.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	367.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	485.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	637.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1213.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1432.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	150.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clopidogrelum	COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl	3343.5	Standard polar	33892256
Clopidogrelum	COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl	2326.1	Standard non polar	33892256
Clopidogrelum	COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl	2345.6	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 - Clopidogrelum GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0190000000-0aec3a94e8fbae234874	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clopidogrelum GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrelum 10V, Positive-QTOF	splash10-00di-0009000000-2bc03219cf962da0b1ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrelum 20V, Positive-QTOF	splash10-00di-0449000000-0fff99b61821891c99f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrelum 40V, Positive-QTOF	splash10-01t9-0920000000-4acc9f00853f3aa550d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrelum 10V, Negative-QTOF	splash10-00di-0179000000-ac2755daf7ded8b708d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrelum 20V, Negative-QTOF	splash10-03e9-6290000000-dbb90b0a2059f07af833	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clopidogrelum 40V, Negative-QTOF	splash10-001i-7691000000-3f734c94213360fe99f5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2806

PDB ID

Not Available

ChEBI ID

103977

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Clopidogrelum (HMDB0247631)

MOL for HMDB0247631 (Clopidogrelum)

3D MOL for HMDB0247631 (Clopidogrelum)

3D SDF for HMDB0247631 (Clopidogrelum)

3D-SDF for HMDB0247631 (Clopidogrelum)

PDB for HMDB0247631 (Clopidogrelum)

3D PDB for HMDB0247631 (Clopidogrelum)

SMILES for HMDB0247631 (Clopidogrelum)

INCHI for HMDB0247631 (Clopidogrelum)

Structure for HMDB0247631 (Clopidogrelum)

3D Structure for HMDB0247631 (Clopidogrelum)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra