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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:28 UTC

Update Date

2020-02-26 21:39:15 UTC

HMDB ID

HMDB0013925

Secondary Accession Numbers

HMDB13925

Metabolite Identification

Common Name

Ticlopidine S-oxide

Description

Ticlopidine S-oxide belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on Ticlopidine S-oxide.

Structure

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

HMDB0013925
     RDKit          3D
Ticlopidine S-oxide
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.7825   -2.8693   -0.3456 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2660   -1.2472    0.0768 S   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9126    0.2257   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.1165   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.6169    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -0.7210    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -1.3842    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -0.8938   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.4415    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.2127   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.4799    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.4692   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.0710   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6751    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.2916    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.8862    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    2.0792    2.2771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.2801    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.3944   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    2.1727   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.8495    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -2.4576    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -1.2236   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -1.4383    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.1735    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    1.4350   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -0.8268   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.8077   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -1.0930    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    0.5203    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    2.2828   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    1.4181    1.5293 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  1  0
  6  2  1  0
 16 11  1  0
 18  5  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv0541 09041309442D          

 18 20  0  0  0  0            999 V2000
   15.0406   -6.5429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3976   -8.8603    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   17.1840   -7.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8984   -7.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8984   -9.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6129   -7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6129   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695   -7.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551   -7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3976   -7.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0406   -7.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3261   -7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0406   -9.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3261   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6525   -9.6449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  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  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  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
  2 18  1  0  0  0  0
M  CHG  2   2   1  18  -1
M  END
> <DATABASE_ID>
HMDB0013925

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-18(14)17/h1-4,6,8H,5,7,9-10H2

> <INCHI_KEY>
SSVDYGNPKZJQKO-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNOS

> <MOLECULAR_WEIGHT>
279.785

> <EXACT_MASS>
279.048462472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.776923929831458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-1H,4H,5H,6H,7H-thieno[3,2-c]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.3099516953333337

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.647965352236597

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
79.54700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013925
     RDKit          3D
Ticlopidine S-oxide
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.7825   -2.8693   -0.3456 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2660   -1.2472    0.0768 S   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9126    0.2257   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.1165   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.6169    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -0.7210    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -1.3842    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -0.8938   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.4415    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.2127   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.4799    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.4692   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.0710   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6751    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.2916    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.8862    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    2.0792    2.2771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.2801    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.3944   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    2.1727   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.8495    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -2.4576    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -1.2236   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -1.4383    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.1735    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    1.4350   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -0.8268   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.8077   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -1.0930    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    0.5203    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    2.2828   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    1.4181    1.5293 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  1  0
  6  2  1  0
 16 11  1  0
 18  5  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 04-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-13         0                                  
HETATM    1 Cl   UNK     0      28.076 -12.213   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      36.209 -16.539   0.000  0.00  0.00           S+1
HETATM    3  N   UNK     0      32.077 -14.523   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      32.077 -16.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.410 -13.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.410 -16.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.744 -14.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.744 -16.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.743 -13.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.410 -14.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.209 -14.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.114 -15.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.076 -13.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.410 -16.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.742 -14.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.076 -16.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.742 -16.063   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.685 -18.004   0.000  0.00  0.00           O-1
CONECT    1   13                                                            
CONECT    2    8   12   18                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8   11                                                  
CONECT    8    2    6    7                                                  
CONECT    9    3   10                                                       
CONECT   10    9   13   14                                                  
CONECT   11    7   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    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0013925
HETATM    1  O1  UNL     1      -4.783  -2.869  -0.346  1.00  0.00           O1-
HETATM    2  S1  UNL     1      -4.266  -1.247   0.077  1.00  0.00           S1+
HETATM    3  C1  UNL     1      -4.913   0.226  -0.486  1.00  0.00           C  
HETATM    4  C2  UNL     1      -3.854   1.117  -0.334  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.712   0.617   0.171  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.705  -0.721   0.486  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.465  -1.384   0.972  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.399  -0.894  -0.095  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.262   0.441   0.085  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.899   1.213  -0.174  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.150   0.480   0.135  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.690  -0.469  -0.665  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.923  -1.071  -0.502  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.677  -0.675   0.576  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.167   0.292   1.428  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.957   0.886   1.252  1.00  0.00           C  
HETATM   17 CL1  UNL     1       2.263   2.079   2.277  1.00  0.00          CL  
HETATM   18  C14 UNL     1      -1.386   1.280   0.435  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.910   0.394  -0.883  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.021   2.173  -0.588  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.218  -0.850   1.908  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.510  -2.458   1.013  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.801  -1.224  -1.066  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.545  -1.438   0.168  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.843   2.173   0.306  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.949   1.435  -1.299  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.116  -0.827  -1.542  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.267  -1.808  -1.167  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.685  -1.093   0.722  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.781   0.520   2.302  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.372   2.283  -0.042  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.336   1.418   1.529  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    6
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6    6   18
CONECT    6    7
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   18
CONECT   10   11   25   26
CONECT   11   12   12   16
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17
CONECT   18   31   32
END

HMDB0013925
     RDKit          3D
Ticlopidine S-oxide
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.7825   -2.8693   -0.3456 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2660   -1.2472    0.0768 S   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9126    0.2257   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.1165   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.6169    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -0.7210    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -1.3842    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -0.8938   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.4415    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.2127   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.4799    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.4692   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.0710   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6751    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.2916    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.8862    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    2.0792    2.2771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.2801    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.3944   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    2.1727   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.8495    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -2.4576    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -1.2236   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -1.4383    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.1735    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    1.4350   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -0.8268   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.8077   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -1.0930    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    0.5203    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    2.2828   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    1.4181    1.5293 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  1  0
  6  2  1  0
 16 11  1  0
 18  5  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄ClNOS

Average Molecular Weight

279.785

Monoisotopic Molecular Weight

279.048462472

IUPAC Name

5-[(2-chlorophenyl)methyl]-1H,4H,5H,6H,7H-thieno[3,2-c]pyridin-1-ium-1-olate

Traditional Name

5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2

InChI Identifier

InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-18(14)17/h1-4,6,8H,5,7,9-10H2

InChI Key

SSVDYGNPKZJQKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyridines

Sub Class

Not Available

Direct Parent

Thienopyridines

Alternative Parents

Substituents

Thienopyridine
Benzylamine
Phenylmethylamine
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Benzenoid
Thiophene sulfoxide
Aryl halide
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Sulfoxide
Sulfinyl compound
Azacycle
Organic oxide
Organochloride
Organohalogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0013925)
Kidney (HMDB: HMDB0013925)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013925)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.31	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	6.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.55 m³·mol⁻¹	ChemAxon
Polarizability	28.78 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]+	153.84	30932474
DeepCCS	[M-H]-	151.445	30932474
DeepCCS	[M-2H]-	185.261	30932474
DeepCCS	[M+Na]+	159.815	30932474
AllCCS	[M+H]+	160.4	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.6	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	163.3	32859911
AllCCS	[M+HCOO]-	163.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ticlopidine S-oxide	[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2	2878.8	Standard polar	33892256
Ticlopidine S-oxide	[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2	2292.5	Standard non polar	33892256
Ticlopidine S-oxide	[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2	2404.9	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 - Ticlopidine S-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2930000000-27e42aed5a892832417e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ticlopidine S-oxide 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 - Ticlopidine S-oxide 10V, Positive-QTOF	splash10-001i-0190000000-d52b3f2f72041caa1292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 20V, Positive-QTOF	splash10-001i-0980000000-0cc4267db01ffeb75d90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 40V, Positive-QTOF	splash10-004i-1930000000-05de122866c0beb2c07d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 10V, Negative-QTOF	splash10-004i-0090000000-56c13a14576aff2d86cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 20V, Negative-QTOF	splash10-004i-1190000000-8b4be0e7a5535abc0454	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 40V, Negative-QTOF	splash10-0229-9410000000-492ea77cc500464b798c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 10V, Negative-QTOF	splash10-004i-0090000000-46777fd469f15c707d24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 20V, Negative-QTOF	splash10-003r-9070000000-413e5a2dd9b54c6f6bec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 10V, Positive-QTOF	splash10-001i-0090000000-9aa2649573cbebfa7fcb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 20V, Positive-QTOF	splash10-003r-0790000000-c2d27348e68644f51327	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine S-oxide 40V, Positive-QTOF	splash10-004i-2910000000-6382b9310e4c61b9437a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

35032778

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ticlopidine S-oxide (HMDB0013925)

MOL for HMDB0013925 (Ticlopidine S-oxide)

3D MOL for HMDB0013925 (Ticlopidine S-oxide)

3D SDF for HMDB0013925 (Ticlopidine S-oxide)

3D-SDF for HMDB0013925 (Ticlopidine S-oxide)

PDB for HMDB0013925 (Ticlopidine S-oxide)

3D PDB for HMDB0013925 (Ticlopidine S-oxide)

SMILES for HMDB0013925 (Ticlopidine S-oxide)

INCHI for HMDB0013925 (Ticlopidine S-oxide)

Structure for HMDB0013925 (Ticlopidine S-oxide)

3D Structure for HMDB0013925 (Ticlopidine S-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra