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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:39 UTC

Update Date

2021-09-14 15:44:40 UTC

HMDB ID

HMDB0060791

Secondary Accession Numbers

HMDB60791

Metabolite Identification

Common Name

6-Thioinosinic acid

Description

6-Thioinosinic acid is a metabolite of azathioprine. Azathioprine is a purine analogue immunosuppressive drug. It is used to prevent rejection following organ transplantation, and to treat a vast array of autoimmune diseases, including rheumatoid arthritis, pemphigus, inflammatory bowel disease, multiple sclerosis, autoimmune hepatitis, atopic dermatitis, myasthenia gravis, neuromyelitis optica or Devic's disease, restrictive lung disease, and others. (Wikipedia )

Structure

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

HMDB0060791
     RDKit          3D
6-Thioinosinic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.9176    1.6593   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.4718   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -0.6956   -0.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5918   -0.6693   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.7149   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669   -0.0815   -0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    0.8171   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    1.1416   -1.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.4300   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.3992   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    1.3612   -1.7549 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.4094    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -1.1606    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.1167    0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.3193   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.0056    1.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1520   -0.3115    2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.4721    1.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4355   -1.6093    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.3165   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.3976   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.5209    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.6197   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.7638    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.2001   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    2.7140   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -1.8180    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    1.0811    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.3357    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.3105    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -2.4004    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 15  6  1  0
 15  9  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  1
  5 24  1  1
  7 25  1  0
 11 26  1  0
 13 27  1  0
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  0
M  END

  Mrv0541 07041311592D          

 19 21  0  0  0  0            999 V2000
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15  1  1  0  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060791

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
NKGPJODWTZCHGF-KQYNXXCUSA-N

> <FORMULA>
C10H12N4O4S

> <MOLECULAR_WEIGHT>
284.292

> <EXACT_MASS>
284.057925582

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.807355507768282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.168830738

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.454009237417644

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.437681249459227

> <JCHEM_PKA_STRONGEST_BASIC>
0.5262224917208113

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
66.505

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioinosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060791
     RDKit          3D
6-Thioinosinic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.9176    1.6593   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.4718   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -0.6956   -0.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5918   -0.6693   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.7149   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669   -0.0815   -0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    0.8171   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    1.1416   -1.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.4300   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.3992   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    1.3612   -1.7549 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.4094    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -1.1606    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.1167    0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.3193   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.0056    1.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1520   -0.3115    2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.4721    1.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4355   -1.6093    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.3165   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.3976   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.5209    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.6197   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.7638    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.2001   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    2.7140   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -1.8180    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    1.0811    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.3357    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.3105    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -2.4004    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 15  6  1  0
 15  9  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  1
  5 24  1  1
  7 25  1  0
 11 26  1  0
 13 27  1  0
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       3.322   7.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.846   5.972   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.382   5.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.382   3.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       2.292   8.581   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.136   6.402   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.136   3.051   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.752   4.726   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       6.121  -2.310   0.000  0.00  0.00           S+0
CONECT    1    4   15                                                       
CONECT    2   11   12                                                       
CONECT    3   13   14                                                       
CONECT    4    1    6   18                                                  
CONECT    5    8    9   13                                                  
CONECT    6    4    7   16                                                  
CONECT    7    6   10   17                                                  
CONECT    8    5   11   14                                                  
CONECT    9    5   12   19                                                  
CONECT   10    7   14   18                                                  
CONECT   11    2    8                                                       
CONECT   12    2    9                                                       
CONECT   13    3    5                                                       
CONECT   14    3    8   10                                                  
CONECT   15    1                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    4   10                                                       
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0060791
HETATM    1  O1  UNL     1      -2.918   1.659  -0.326  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.641   0.472  -0.558  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.731  -0.696  -0.158  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.592  -0.669  -0.917  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.495  -0.715  -0.110  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.667  -0.082  -0.684  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.773   0.817  -1.677  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.069   1.142  -1.889  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.818   0.430  -1.007  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.181   0.399  -0.814  1.00  0.00           C  
HETATM   11  S1  UNL     1       5.346   1.361  -1.755  1.00  0.00           S  
HETATM   12  N3  UNL     1       4.654  -0.409   0.146  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.807  -1.161   0.888  1.00  0.00           C  
HETATM   14  N4  UNL     1       2.478  -1.117   0.685  1.00  0.00           N  
HETATM   15  C8  UNL     1       1.938  -0.319  -0.270  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.930   0.006   1.162  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.152  -0.312   2.245  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.355  -0.472   1.279  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.435  -1.609   2.055  1.00  0.00           O  
HETATM   20  H1  UNL     1      -3.193   2.317  -1.014  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.968   0.398  -1.602  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.513   0.521   0.142  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.312  -1.620  -0.221  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.208  -1.764   0.169  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.103   1.200  -2.207  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.931   2.714  -1.795  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.212  -1.818   1.670  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.959   1.081   0.912  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.619   0.336   2.252  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.977   0.311   1.763  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.013  -2.400   1.637  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3   21   22
CONECT    3    4   18   23
CONECT    4    5
CONECT    5    6   16   24
CONECT    6    7   15
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   26
CONECT   12   13   13
CONECT   13   14   27
CONECT   14   15   15
CONECT   16   17   18   28
CONECT   17   29
CONECT   18   19   30
CONECT   19   31
END

HMDB0060791
     RDKit          3D
6-Thioinosinic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.9176    1.6593   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.4718   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -0.6956   -0.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5918   -0.6693   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.7149   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669   -0.0815   -0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    0.8171   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    1.1416   -1.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.4300   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.3992   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    1.3612   -1.7549 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.4094    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -1.1606    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.1167    0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.3193   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.0056    1.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1520   -0.3115    2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.4721    1.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4355   -1.6093    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.3165   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.3976   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.5209    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.6197   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.7638    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.2001   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    2.7140   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -1.8180    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    1.0811    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.3357    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.3105    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -2.4004    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 15  6  1  0
 15  9  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  1
  5 24  1  1
  7 25  1  0
 11 26  1  0
 13 27  1  0
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Mercaptopurine riboside	Kegg
6-Thioinosinate	Generator
Ribosyl-6-mercaptopurine	HMDB
Ribosyl 6 mercaptopurine	HMDB
6 Mercaptopurine riboside	HMDB
Riboside, 6-mercaptopurine	HMDB

Chemical Formula

C₁₀H₁₂N₄O₄S

Average Molecular Weight

284.292

Monoisotopic Molecular Weight

284.057925582

IUPAC Name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolane-3,4-diol

Traditional Name

thioinosine

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S

InChI Identifier

InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1

InChI Key

NKGPJODWTZCHGF-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Purinethione
Imidazopyrimidine
Purine
Pyrimidinethione
Monosaccharide
N-substituted imidazole
Pyrimidine
Azole
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organonitrogen compound
Alcohol
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
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 (HMDB: HMDB0060791)

Organ

Kidney (HMDB: HMDB0060791)
Liver (HMDB: HMDB0060791)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060791)

Cellular substructure

Cytoplasm (HMDB: HMDB0060791)

Source

Endogenous

Endogenous (HMDB: HMDB0060791)

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	4.85 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.5 m³·mol⁻¹	ChemAxon
Polarizability	26.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.485	31661259
DarkChem	[M-H]-	157.988	31661259
DeepCCS	[M+H]+	151.603	30932474
DeepCCS	[M-H]-	149.207	30932474
DeepCCS	[M-2H]-	183.682	30932474
DeepCCS	[M+Na]+	158.172	30932474
AllCCS	[M+H]+	163.5	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.7	32859911
AllCCS	[M+Na]+	167.7	32859911
AllCCS	[M-H]-	160.7	32859911
AllCCS	[M+Na-2H]-	160.4	32859911
AllCCS	[M+HCOO]-	160.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Thioinosinic acid	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S	3664.8	Standard polar	33892256
6-Thioinosinic acid	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S	1832.9	Standard non polar	33892256
6-Thioinosinic acid	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S	2875.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Thioinosinic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O	2852.4	Semi standard non polar	33892256
6-Thioinosinic acid,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(S)N=CN=C21	2846.9	Semi standard non polar	33892256
6-Thioinosinic acid,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	2848.2	Semi standard non polar	33892256
6-Thioinosinic acid,1TMS,isomer #4	C[Si](C)(C)SC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2729.3	Semi standard non polar	33892256
6-Thioinosinic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	2847.1	Semi standard non polar	33892256
6-Thioinosinic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	2848.0	Semi standard non polar	33892256
6-Thioinosinic acid,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	2720.0	Semi standard non polar	33892256
6-Thioinosinic acid,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	2835.5	Semi standard non polar	33892256
6-Thioinosinic acid,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	2713.8	Semi standard non polar	33892256
6-Thioinosinic acid,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	2727.7	Semi standard non polar	33892256
6-Thioinosinic acid,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2837.9	Semi standard non polar	33892256
6-Thioinosinic acid,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	2700.4	Semi standard non polar	33892256
6-Thioinosinic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	2701.4	Semi standard non polar	33892256
6-Thioinosinic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2699.1	Semi standard non polar	33892256
6-Thioinosinic acid,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2718.0	Semi standard non polar	33892256
6-Thioinosinic acid,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2949.3	Standard non polar	33892256
6-Thioinosinic acid,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3284.9	Standard polar	33892256
6-Thioinosinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O	3088.2	Semi standard non polar	33892256
6-Thioinosinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(S)N=CN=C21	3080.9	Semi standard non polar	33892256
6-Thioinosinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3086.2	Semi standard non polar	33892256
6-Thioinosinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2971.9	Semi standard non polar	33892256
6-Thioinosinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3277.8	Semi standard non polar	33892256
6-Thioinosinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3279.6	Semi standard non polar	33892256
6-Thioinosinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3150.6	Semi standard non polar	33892256
6-Thioinosinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3250.8	Semi standard non polar	33892256
6-Thioinosinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	3135.7	Semi standard non polar	33892256
6-Thioinosinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3151.3	Semi standard non polar	33892256
6-Thioinosinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3412.0	Semi standard non polar	33892256
6-Thioinosinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3330.3	Semi standard non polar	33892256
6-Thioinosinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3333.6	Semi standard non polar	33892256
6-Thioinosinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3313.3	Semi standard non polar	33892256
6-Thioinosinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3508.5	Semi standard non polar	33892256
6-Thioinosinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3734.3	Standard non polar	33892256
6-Thioinosinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3627.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioinosinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-9240000000-4b3f85ddd3c0b50b3677	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioinosinic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0079-9757700000-8d06d18fb4566e49b743	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioinosinic acid 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 - 6-Thioinosinic acid 10V, Positive-QTOF	splash10-0udi-0950000000-b5c35f8308501ff2bbad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 20V, Positive-QTOF	splash10-0udi-0900000000-3ed8729ea12b9ffb4bb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 40V, Positive-QTOF	splash10-0udi-1900000000-07a2250c7be3e37cb2b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 10V, Negative-QTOF	splash10-0f89-0790000000-3776a179517a87ca262f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 20V, Negative-QTOF	splash10-0udi-0910000000-d099e5430ec2a1cc320f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 40V, Negative-QTOF	splash10-0uk9-0900000000-7fe02551e2f0fb7a6943	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 10V, Positive-QTOF	splash10-0udi-0920000000-fcd5e642baac8f824ced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 20V, Positive-QTOF	splash10-0udi-0900000000-67dad22e2593a56a8777	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 40V, Positive-QTOF	splash10-0udi-0900000000-99e7e2a1738d514fc7a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 10V, Negative-QTOF	splash10-00lr-0290000000-0ca6dd2116726b02f85c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 20V, Negative-QTOF	splash10-0udi-2900000000-dad03d87affc8ee44cbb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioinosinic acid 40V, Negative-QTOF	splash10-0udi-1900000000-de611cf12d5d72ca6ccd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Mercaptopurine Action Pathway		Not Available
Mercaptopurine Metabolism Pathway		Not Available
Thioguanine Action Pathway		Not Available
Azathioprine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thioinosinic acid

METLIN ID

Not Available

PubChem Compound

676166

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 6-Thioinosinic acid (HMDB0060791)

MOL for HMDB0060791 (6-Thioinosinic acid)

3D MOL for HMDB0060791 (6-Thioinosinic acid)

3D SDF for HMDB0060791 (6-Thioinosinic acid)

3D-SDF for HMDB0060791 (6-Thioinosinic acid)

PDB for HMDB0060791 (6-Thioinosinic acid)

3D PDB for HMDB0060791 (6-Thioinosinic acid)

SMILES for HMDB0060791 (6-Thioinosinic acid)

INCHI for HMDB0060791 (6-Thioinosinic acid)

Structure for HMDB0060791 (6-Thioinosinic acid)

3D Structure for HMDB0060791 (6-Thioinosinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra