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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:36:16 UTC

Update Date

2021-10-01 18:54:38 UTC

HMDB ID

HMDB0246588

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Thiouridine

Description

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanyl-1,2-dihydropyrimidin-2-one belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanyl-1,2-dihydropyrimidin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-thiouridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Thiouridine 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

HMDB0246588
     RDKit          3D
4-Thiouridine
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.8317    2.4306   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    1.2687   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.0221   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.1771   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.5008   -0.6205 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.1689    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.8812    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.3186   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.6695    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -0.3432    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.2247    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.7405    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.8682    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6589   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.2550   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.8631   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0271   -2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.7652   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1384    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.6390    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    1.6085    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    1.0976    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.9846    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -0.2256    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -2.6024    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.6320   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -1.0021   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.9030   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.9084   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  9  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv1533004201501052D          

 17 18  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246588

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=CC(=S)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)

> <INCHI_KEY>
ZLOIGESWDJYCTF-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O5S

> <MOLECULAR_WEIGHT>
260.26

> <EXACT_MASS>
260.046692668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.215628682846138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.5253725573333334

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.556386825892353

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.898778473908594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996389052714

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
60.556499999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-3H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246588
     RDKit          3D
4-Thiouridine
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.8317    2.4306   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    1.2687   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.0221   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.1771   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.5008   -0.6205 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.1689    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.8812    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.3186   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.6695    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -0.3432    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.2247    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.7405    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.8682    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6589   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.2550   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.8631   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0271   -2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.7652   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1384    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.6390    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    1.6085    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    1.0976    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.9846    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -0.2256    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -2.6024    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.6320   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -1.0021   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.9030   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.9084   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  9  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       5.724  -9.663   0.000  0.00  0.00           S+0
HETATM   15  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.851  -7.494   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   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246588
HETATM    1  O1  UNL     1       1.832   2.431  -0.812  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.236   1.269  -0.519  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.536   1.022  -0.693  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.079  -0.177  -0.416  1.00  0.00           C  
HETATM    5  S1  UNL     1       5.664  -0.501  -0.620  1.00  0.00           S  
HETATM    6  C3  UNL     1       3.252  -1.169   0.062  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.916  -0.881   0.230  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.412   0.319  -0.055  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.025   0.669   0.102  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.725  -0.343   0.695  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.001   0.225   0.633  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.074  -0.741   1.059  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.086  -1.868   0.246  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.144   0.659  -0.794  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.792  -0.255  -1.591  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.689   0.863  -1.208  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.294  -0.027  -2.184  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.196   1.765  -1.059  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.672  -2.138   0.290  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.225  -1.639   0.606  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.105   1.608   0.683  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.988   1.098   1.304  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.005  -0.985   2.122  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.051  -0.226   0.889  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.599  -2.602   0.648  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.691   1.632  -0.797  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.200  -1.002  -1.806  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.532   1.903  -1.528  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.069  -0.908  -1.848  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4   18
CONECT    4    5    5    6
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   16   21
CONECT   10   11
CONECT   11   12   14   22
CONECT   12   13   23   24
CONECT   13   25
CONECT   14   15   16   26
CONECT   15   27
CONECT   16   17   28
CONECT   17   29
END

HMDB0246588
     RDKit          3D
4-Thiouridine
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.8317    2.4306   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    1.2687   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.0221   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.1771   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.5008   -0.6205 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.1689    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.8812    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.3186   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.6695    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -0.3432    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.2247    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.7405    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.8682    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6589   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.2550   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.8631   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0271   -2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.7652   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1384    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.6390    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    1.6085    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    1.0976    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.9846    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -0.2256    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -2.6024    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.6320   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -1.0021   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.9030   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.9084   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  9  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulphanyl-1,2-dihydropyrimidin-2-one	Generator

Chemical Formula

C₉H₁₂N₂O₅S

Average Molecular Weight

260.26

Monoisotopic Molecular Weight

260.046692668

IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

Traditional Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-3H-pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=CC(=S)NC1=O

InChI Identifier

InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)

InChI Key

ZLOIGESWDJYCTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Pyrimidone
Pyrimidinethione
Hydropyrimidine
Monosaccharide
Pyrimidine
Oxolane
Heteroaromatic compound
Thiolactam
Urea
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.79	ALOGPS
logP	-1.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.56 m³·mol⁻¹	ChemAxon
Polarizability	24.22 Å³	ChemAxon
Number of Rings	2	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]+	148.531	30932474
DeepCCS	[M-H]-	146.173	30932474
DeepCCS	[M-2H]-	180.86	30932474
DeepCCS	[M+Na]+	155.474	30932474
AllCCS	[M+H]+	157.4	32859911
AllCCS	[M+H-H2O]+	153.8	32859911
AllCCS	[M+NH4]+	160.8	32859911
AllCCS	[M+Na]+	161.8	32859911
AllCCS	[M-H]-	154.4	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Thiouridine	OCC1OC(C(O)C1O)N1C=CC(=S)NC1=O	4111.0	Standard polar	33892256
4-Thiouridine	OCC1OC(C(O)C1O)N1C=CC(=S)NC1=O	2189.4	Standard non polar	33892256
4-Thiouridine	OCC1OC(C(O)C1O)N1C=CC(=S)NC1=O	2593.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Thiouridine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=S)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2529.5	Semi standard non polar	33892256
4-Thiouridine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=S)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2682.1	Standard non polar	33892256
4-Thiouridine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=S)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2684.6	Standard polar	33892256
4-Thiouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=S)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3397.4	Semi standard non polar	33892256
4-Thiouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=S)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3471.8	Standard non polar	33892256
4-Thiouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=S)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3066.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-9320000000-13992144710049eeab7c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Thiouridine GC-MS (TBDMS_2_5) - 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 - 4-Thiouridine 10V, Positive-QTOF	splash10-004i-0920000000-cfed55f7032c8dc69745	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Thiouridine 20V, Positive-QTOF	splash10-004i-0940000000-fe15d7b5998081b22388	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Thiouridine 40V, Positive-QTOF	splash10-004l-4900000000-6582bc1e1a3068febb4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Thiouridine 10V, Negative-QTOF	splash10-0a4l-0390000000-f5a36c6ab35e36f09b4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Thiouridine 20V, Negative-QTOF	splash10-004i-3940000000-3cdbaf161149cedabaad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Thiouridine 40V, Negative-QTOF	splash10-052f-9100000000-f06ad5d1f39d1d526722	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

323398

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 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Uridine-cytidine kinase 1

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK1
Uniprot ID:: Q9HA47
Molecular weight:: 22760.43

Enzyme Details

2. Uridine-cytidine kinase 2

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK2
Uniprot ID:: Q9BZX2
Molecular weight:: 29298.92

Enzyme Details

3. Probable tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: C4Z0P7
Molecular weight:: 44031.59

Enzyme Details

4. Probable tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: Q1JCG0
Molecular weight:: 44753.175

Enzyme Details

5. Uridine-cytidine kinase 2

General function:: Not Available
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine (By similarity).
Gene Name:: UCK2
Uniprot ID:: Q99PM9
Molecular weight:: 29404.0

Enzyme Details

6. Probable tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: C4ZAY9
Molecular weight:: 44565.085

Enzyme Details

7. Probable tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: Q1JHI4
Molecular weight:: 44797.225

Enzyme Details

8. Probable tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: Q4L756
Molecular weight:: 45854.48

Enzyme Details

9. Probable tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: Q1J7A5
Molecular weight:: 44813.225

Enzyme Details

10. tRNA sulfurtransferase

General function:: Not Available
Specific function:: Catalyzes the ATP-dependent transfer of a sulfur to tRNA to produce 4-thiouridine in position 8 of tRNAs, which functions as a near-UV photosensor. Also catalyzes the transfer of sulfur to the sulfur carrier protein ThiS, forming ThiS-thiocarboxylate. This is a step in the synthesis of thiazole, in the thiamine biosynthesis pathway. The sulfur is donated as persulfide by IscS.
Gene Name:: THII
Uniprot ID:: A1A892
Molecular weight:: 54959.695

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for 4-Thiouridine (HMDB0246588)

MOL for HMDB0246588 (4-Thiouridine)

3D MOL for HMDB0246588 (4-Thiouridine)

3D SDF for HMDB0246588 (4-Thiouridine)

3D-SDF for HMDB0246588 (4-Thiouridine)

PDB for HMDB0246588 (4-Thiouridine)

3D PDB for HMDB0246588 (4-Thiouridine)

SMILES for HMDB0246588 (4-Thiouridine)

INCHI for HMDB0246588 (4-Thiouridine)

Structure for HMDB0246588 (4-Thiouridine)

3D Structure for HMDB0246588 (4-Thiouridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes