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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:19:57 UTC

Update Date

2021-09-26 22:53:35 UTC

HMDB ID

HMDB0245242

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methylthioadenosine

Description

2-Methylthioadenosine 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. Based on a literature review a significant number of articles have been published on 2-Methylthioadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylthioadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylthioadenosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245242
     RDKit          3D
2-Methylthioadenosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6978    1.0273    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.8058    2.0455 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.4088    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.2988   -0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -0.0081   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.1294   -3.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.2208   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.5326   -2.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6079   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.3493   -0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -0.3266    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.8626    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.6333    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.3671    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.7425    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.8437    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -1.3138    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.4170   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -2.6471    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.1040   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.2006    0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    1.0732    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    1.9318    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.1563    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -1.0106   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.7081   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.8455   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.5479    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.9575   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.1746    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.9441    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    3.2391    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.0339    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -1.8222    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.4038   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -3.3672   -0.2994 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  2  0
 21  3  1  0
 20  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

  Mrv1652309112100202D          

 21 23  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245242

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1

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

> <INCHI_KEY>
AJNDEAZTAFKOOO-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O4S

> <MOLECULAR_WEIGHT>
313.33

> <EXACT_MASS>
313.084475157

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.77472856955805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.7839607113333333

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891210438472111

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45400247963417

> <JCHEM_PKA_STRONGEST_BASIC>
4.168185273091051

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
75.9005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-amino-2-(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245242
     RDKit          3D
2-Methylthioadenosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6978    1.0273    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.8058    2.0455 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.4088    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.2988   -0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -0.0081   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.1294   -3.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.2208   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.5326   -2.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6079   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.3493   -0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -0.3266    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.8626    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.6333    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.3671    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.7425    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.8437    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -1.3138    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.4170   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -2.6471    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.1040   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.2006    0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    1.0732    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    1.9318    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.1563    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -1.0106   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.7081   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.8455   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.5479    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.9575   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.1746    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.9441    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    3.2391    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.0339    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -1.8222    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.4038   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -3.3672   -0.2994 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  2  0
 21  3  1  0
 20  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.198   1.303   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.293  -4.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0245242
HETATM    1  C1  UNL     1       5.698   1.027   1.790  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.922   0.806   2.046  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.176   0.409   0.498  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.858   0.299  -0.662  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.213  -0.008  -1.803  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.925  -0.129  -3.050  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.848  -0.221  -1.838  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.961  -0.533  -2.806  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.255  -0.608  -2.213  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.137  -0.349  -0.903  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.177  -0.327   0.077  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.845   0.863   0.171  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.165   0.633   0.447  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.627   1.367   1.696  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.475   2.743   1.570  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.343  -0.844   0.709  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.574  -1.314   0.310  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.214  -1.417  -0.160  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.798  -2.647   0.278  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.157  -0.104  -0.633  1.00  0.00           C  
HETATM   21  N5  UNL     1       1.855   0.201   0.451  1.00  0.00           N  
HETATM   22  H1  UNL     1       6.170   1.073   2.799  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.906   1.932   1.187  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.169   0.156   1.281  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.409  -1.011  -3.279  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.909   0.708  -3.669  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.158  -0.845  -2.764  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.750  -0.548   1.095  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.759   0.957  -0.444  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.708   1.175   1.844  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.093   0.944   2.558  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.212   3.239   2.035  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.124  -1.034   1.787  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.959  -1.822   1.089  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.598  -1.404  -1.196  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.202  -3.367  -0.299  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   25   26
CONECT    7    8   20
CONECT    8    9    9
CONECT    9   10   27
CONECT   10   11   20
CONECT   11   12   18   28
CONECT   12   13
CONECT   13   14   16   29
CONECT   14   15   30   31
CONECT   15   32
CONECT   16   17   18   33
CONECT   17   34
CONECT   18   19   35
CONECT   19   36
CONECT   20   21   21
END

HMDB0245242
     RDKit          3D
2-Methylthioadenosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6978    1.0273    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.8058    2.0455 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.4088    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.2988   -0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -0.0081   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.1294   -3.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.2208   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.5326   -2.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6079   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.3493   -0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -0.3266    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.8626    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.6333    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.3671    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.7425    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.8437    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -1.3138    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.4170   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -2.6471    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.1040   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.2006    0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    1.0732    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    1.9318    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.1563    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -1.0106   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.7081   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.8455   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.5479    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.9575   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.1746    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.9441    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    3.2391    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.0339    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -1.8222    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.4038   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -3.3672   -0.2994 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  2  0
 21  3  1  0
 20  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₅O₄S

Average Molecular Weight

313.33

Monoisotopic Molecular Weight

313.084475157

IUPAC Name

2-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-[6-amino-2-(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

CSC1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1

InChI Identifier

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

InChI Key

AJNDEAZTAFKOOO-UHFFFAOYSA-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
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aryl thioether
Alkylarylthioether
Aminopyrimidine
N-substituted imidazole
Monosaccharide
Imidolactam
Pyrimidine
Imidazole
Azole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Thioether
Organoheterocyclic compound
Oxacycle
Azacycle
Sulfenyl compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Primary alcohol
Primary amine
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.39	ALOGPS
logP	-0.78	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.9 m³·mol⁻¹	ChemAxon
Polarizability	30.77 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
DeepCCS	[M+H]+	172.503	30932474
DeepCCS	[M-H]-	170.145	30932474
DeepCCS	[M-2H]-	203.031	30932474
DeepCCS	[M+Na]+	178.596	30932474
AllCCS	[M+H]+	170.7	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	167.9	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylthioadenosine	CSC1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1	3726.7	Standard polar	33892256
2-Methylthioadenosine	CSC1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1	2264.5	Standard non polar	33892256
2-Methylthioadenosine	CSC1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1	3038.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylthioadenosine,4TMS,isomer #1	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	2969.3	Semi standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #1	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	2840.4	Standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #1	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3963.7	Standard polar	33892256
2-Methylthioadenosine,4TMS,isomer #2	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	2979.0	Semi standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #2	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3035.8	Standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #2	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3883.8	Standard polar	33892256
2-Methylthioadenosine,4TMS,isomer #3	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	2974.1	Semi standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #3	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3056.1	Standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #3	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3907.8	Standard polar	33892256
2-Methylthioadenosine,4TMS,isomer #4	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	2983.8	Semi standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #4	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3006.4	Standard non polar	33892256
2-Methylthioadenosine,4TMS,isomer #4	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3811.1	Standard polar	33892256
2-Methylthioadenosine,5TMS,isomer #1	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	2982.1	Semi standard non polar	33892256
2-Methylthioadenosine,5TMS,isomer #1	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	2976.9	Standard non polar	33892256
2-Methylthioadenosine,5TMS,isomer #1	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3504.0	Standard polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #1	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3744.6	Semi standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #1	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3643.9	Standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #1	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4149.0	Standard polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #2	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	3690.2	Semi standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #2	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	3816.3	Standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #2	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4026.7	Standard polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #3	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	3685.5	Semi standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #3	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	3834.6	Standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #3	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4044.4	Standard polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #4	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3683.3	Semi standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #4	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3769.6	Standard non polar	33892256
2-Methylthioadenosine,4TBDMS,isomer #4	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3975.6	Standard polar	33892256
2-Methylthioadenosine,5TBDMS,isomer #1	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3829.8	Semi standard non polar	33892256
2-Methylthioadenosine,5TBDMS,isomer #1	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3877.4	Standard non polar	33892256
2-Methylthioadenosine,5TBDMS,isomer #1	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3842.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gi-9160000000-f4026ca3495ce3ec214b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylthioadenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Methylthioadenosine 10V, Positive-QTOF	splash10-001i-0902000000-e6a43951cd420f8bafd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthioadenosine 20V, Positive-QTOF	splash10-001i-0900000000-c762091d6356436229a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthioadenosine 40V, Positive-QTOF	splash10-001i-1910000000-437d7fbf617a9eb7a666	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthioadenosine 10V, Negative-QTOF	splash10-001i-0901000000-60f0a0cf15786eed131f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthioadenosine 20V, Negative-QTOF	splash10-001i-0900000000-41f5a328c5e33b483559	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthioadenosine 40V, Negative-QTOF	splash10-053r-2900000000-89c0ea09f5f27fda98bd	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000097

Chemspider ID

205456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adenylthiomethylpentose

METLIN ID

Not Available

PubChem Compound

235484

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

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

Showing metabocard for 2-Methylthioadenosine (HMDB0245242)

MOL for HMDB0245242 (2-Methylthioadenosine)

3D MOL for HMDB0245242 (2-Methylthioadenosine)

3D SDF for HMDB0245242 (2-Methylthioadenosine)

3D-SDF for HMDB0245242 (2-Methylthioadenosine)

PDB for HMDB0245242 (2-Methylthioadenosine)

3D PDB for HMDB0245242 (2-Methylthioadenosine)

SMILES for HMDB0245242 (2-Methylthioadenosine)

INCHI for HMDB0245242 (2-Methylthioadenosine)

Structure for HMDB0245242 (2-Methylthioadenosine)

3D Structure for HMDB0245242 (2-Methylthioadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra