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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:49 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033662

Secondary Accession Numbers

HMDB33662

Metabolite Identification

Common Name

(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine

Description

(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (S)-5'-deoxy-5'-(methylsulfinyl)adenosine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine.

Structure

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

HMDB0033662
     RDKit          3D
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1167    1.4303   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0871   -0.1477 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.8897   -0.7379    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.6798    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.5497    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.2649    1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.9775    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.1249    0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.5856   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.2552   -1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.9814   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    1.3978   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    2.2765   -1.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.9361    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    0.0870    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.3179    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.1169    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.9899    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -2.1234   -1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.4714   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.4853   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.8427   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    0.9917   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.1958   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.0906   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    1.4388    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -1.0412    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.5109    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.6421   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.2925   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.9995   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -0.2377    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.0092    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -2.2532   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.9035   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -3.3289    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
 17  8  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END


  Mrv0541 02241212022D          

 21 23  0  0  0  0            999 V2000
   -3.2671   -0.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -1.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -1.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.6081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -1.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    2.2080    0.0000 O   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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033662

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
WXOJULRVRHWMGT-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O4S

> <MOLECULAR_WEIGHT>
313.333

> <EXACT_MASS>
313.084474683

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.31552927159304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.8280632326666666

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.021111678040459

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.475156150925116

> <JCHEM_PKA_STRONGEST_BASIC>
4.988450525918174

> <JCHEM_POLAR_SURFACE_AREA>
136.38000000000002

> <JCHEM_REFRACTIVITY>
75.7423

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-aminopurin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033662
     RDKit          3D
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1167    1.4303   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0871   -0.1477 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.8897   -0.7379    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.6798    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.5497    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.2649    1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.9775    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.1249    0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.5856   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.2552   -1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.9814   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    1.3978   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    2.2765   -1.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.9361    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    0.0870    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.3179    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.1169    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.9899    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -2.1234   -1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.4714   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.4853   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.8427   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    0.9917   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.1958   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.0906   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    1.4388    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -1.0412    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.5109    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.6421   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.2925   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.9995   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -0.2377    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.0092    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -2.2532   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.9035   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -3.3289    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
 17  8  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -6.099  -1.557   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.531  -1.986   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.392  -0.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.966  -1.557   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.540  -2.983   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.679  -4.122   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.247  -3.554   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -3.392   0.579   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.966   1.004   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.969  -0.276   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.595  -0.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.450  -1.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.019  -0.989   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.157  -1.844   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.450   1.004   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.019   0.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.157   1.433   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       4.157   3.002   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       2.593   3.715   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.167  -2.983   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.099   4.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   13   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18                                                            
CONECT   20   12                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0033662
HETATM    1  C1  UNL     1       5.117   1.430  -0.774  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.120   0.087  -0.148  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.890  -0.738   0.859  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.564   0.680   0.557  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.817  -0.550   1.048  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.611  -0.265   1.612  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.378  -0.977   1.002  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.320  -0.125   0.272  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.075   0.586  -0.844  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.182   1.255  -1.237  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.153   0.981  -0.375  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.464   1.398  -0.312  1.00  0.00           C  
HETATM   13  N3  UNL     1      -5.077   2.277  -1.241  1.00  0.00           N  
HETATM   14  N4  UNL     1      -5.211   0.936   0.703  1.00  0.00           N  
HETATM   15  C8  UNL     1      -4.668   0.087   1.624  1.00  0.00           C  
HETATM   16  N5  UNL     1      -3.388  -0.318   1.561  1.00  0.00           N  
HETATM   17  C9  UNL     1      -2.609   0.117   0.568  1.00  0.00           C  
HETATM   18  C10 UNL     1       0.232  -1.990   0.093  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.468  -2.123  -1.119  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.627  -1.471  -0.107  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.564  -2.485  -0.052  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.803   1.843  -0.008  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.784   0.992  -1.569  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.511   2.196  -1.279  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.976   1.091  -0.309  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.705   1.439   1.323  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.454  -1.041   1.826  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.971  -1.511   1.795  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.141   0.642  -1.383  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.806   3.293  -1.185  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.757   1.999  -1.954  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.350  -0.238   2.415  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.237  -3.009   0.544  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.161  -2.253  -1.879  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.700  -0.903  -1.067  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.146  -3.329   0.244  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5   25   26
CONECT    5    6   20   27
CONECT    6    7
CONECT    7    8   18   28
CONECT    8    9   17
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   30   31
CONECT   14   15   15
CONECT   15   16   32
CONECT   16   17   17
CONECT   18   19   20   33
CONECT   19   34
CONECT   20   21   35
CONECT   21   36
END

HMDB0033662
     RDKit          3D
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1167    1.4303   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0871   -0.1477 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.8897   -0.7379    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.6798    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.5497    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.2649    1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.9775    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.1249    0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.5856   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.2552   -1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.9814   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    1.3978   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    2.2765   -1.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.9361    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    0.0870    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.3179    1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.1169    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.9899    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -2.1234   -1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.4714   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.4853   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.8427   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    0.9917   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.1958   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.0906   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    1.4388    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -1.0412    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.5109    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.6421   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.2925   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.9995   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -0.2377    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.0092    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -2.2532   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.9035   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -3.3289    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
 17  8  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-5'-Deoxy-5'-(methylsulphinyl)adenosine	Generator
5'-Deoxy-5'-(methylsulfinyl)adenosine, 9ci	HMDB
2-(6-Amino-9H-purin-9-yl)-5-(methanesulphinylmethyl)oxolane-3,4-diol	Generator
(R)-5'-Deoxy-5'-(methylsulphinyl)adenosine	Generator

Chemical Formula

C₁₁H₁₅N₅O₄S

Average Molecular Weight

313.333

Monoisotopic Molecular Weight

313.084474683

IUPAC Name

2-(6-amino-9H-purin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol

Traditional Name

2-(6-aminopurin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol

CAS Registry Number

897-42-7

SMILES

CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

InChI Key

WXOJULRVRHWMGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
N-substituted imidazole
Imidolactam
Monosaccharide
Pyrimidine
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Azole
Sulfoxide
Secondary alcohol
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfinyl compound
Amine
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Plant (FooDB: )

Not Available

Nutrient (FooDB: )

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 187 °C	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	8.66 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.74 m³·mol⁻¹	ChemAxon
Polarizability	30.32 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]+	172.867	31661259
DarkChem	[M-H]-	167.911	31661259
DeepCCS	[M+H]+	156.599	30932474
DeepCCS	[M-H]-	154.242	30932474
DeepCCS	[M-2H]-	187.894	30932474
DeepCCS	[M+Na]+	163.355	30932474
AllCCS	[M+H]+	170.9	32859911
AllCCS	[M+H-H2O]+	167.7	32859911
AllCCS	[M+NH4]+	173.8	32859911
AllCCS	[M+Na]+	174.7	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine	CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	4276.6	Standard polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine	CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2433.7	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine	CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2984.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,1TMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	2921.1	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,1TMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	2935.2	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,1TMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O	2938.7	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2859.8	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2884.2	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2893.8	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TMS,isomer #4	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	2919.1	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2887.2	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3414.4	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2893.2	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3483.0	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2894.4	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3506.4	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,4TMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2904.9	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,4TMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3532.4	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,1TBDMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3152.6	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,1TBDMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3159.1	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,1TBDMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3146.6	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TBDMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3275.8	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TBDMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3270.2	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TBDMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3275.1	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,2TBDMS,isomer #4	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3303.1	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TBDMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3400.0	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TBDMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4131.9	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TBDMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3408.7	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TBDMS,isomer #2	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4152.4	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TBDMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3413.0	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,3TBDMS,isomer #3	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4172.5	Standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,4TBDMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3540.7	Semi standard non polar	33892256
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine,4TBDMS,isomer #1	CS(=O)CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4391.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-8950000000-de291ea791918a87141a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine GC-MS (2 TMS) - 70eV, Positive	splash10-00bl-9637300000-53df43a6d3b46b4364ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 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 - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 10V, Positive-QTOF	splash10-000i-0913000000-6b3137d081be14ca5701	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 20V, Positive-QTOF	splash10-000i-0900000000-628c75e2b2e21d6fffdc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 40V, Positive-QTOF	splash10-014r-2900000000-d3ff6d2365a14aeddd3e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 10V, Negative-QTOF	splash10-03di-9413000000-0cb164511187940ac60f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 20V, Negative-QTOF	splash10-03e9-9600000000-1f087659f2e19bac169c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 40V, Negative-QTOF	splash10-07cr-7900000000-1c1b59ae67205dea3f30	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 10V, Negative-QTOF	splash10-01q9-0947000000-1aeae9366eb2eb20a26e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 20V, Negative-QTOF	splash10-03e9-7900000000-48ded46fddc38a04433b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 40V, Negative-QTOF	splash10-053u-4910000000-dd9dd907f54fb52238b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 10V, Positive-QTOF	splash10-000i-0900000000-005186fb81a841c15faa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 20V, Positive-QTOF	splash10-000i-0900000000-c1ee2199364d0258bae1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 40V, Positive-QTOF	splash10-000i-2900000000-1ae14bf81ac36919fe39	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011764

KNApSAcK ID

C00053964

Chemspider ID

11596053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13342874

PDB ID

Not Available

ChEBI ID

172121

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine (HMDB0033662)

MOL for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

3D MOL for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

3D SDF for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

3D-SDF for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

PDB for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

3D PDB for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

SMILES for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

INCHI for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

Structure for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

3D Structure for HMDB0033662 ((S)-5'-Deoxy-5'-(methylsulfinyl)adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra