Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:18:21 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062647

Secondary Accession Numbers

HMDB62647

Metabolite Identification

Common Name

S-methyl-5-thio-D-ribulose 1-phosphate(2-)

Description

{[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonic acid belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position. {[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062647
     RDKit          3D
S-methyl-5-thio-D-ribulose 1-phosphate(2-)
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.7977   -0.4070   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.1090   -0.6841 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.1550    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.9660    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.1369    1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.9851   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    1.1815   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.0588    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.5206    1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.5632   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.6414   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.1607    0.4000 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2289   -1.4740   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.1039    1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    0.4591    0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.3782   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -0.4319    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.3390   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.0824    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.1250    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.7995    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.8155    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.9616    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.0993   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.0507   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.1906   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -2.8937    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.0034    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 15 28  1  0
M  END

  Mrv1652305171807282D          

 15 14  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062647

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC(O)C(O)C(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)

> <INCHI_KEY>
CNSJRYUMVMWNMC-UHFFFAOYSA-N

> <FORMULA>
C6H13O7PS

> <MOLECULAR_WEIGHT>
260.2

> <EXACT_MASS>
260.011960931

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.19166884549682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.2777918353333326

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208835718373348

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1787298662051935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3648057294312927

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
53.3058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062647
     RDKit          3D
S-methyl-5-thio-D-ribulose 1-phosphate(2-)
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.7977   -0.4070   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.1090   -0.6841 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.1550    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.9660    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.1369    1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.9851   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    1.1815   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.0588    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.5206    1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.5632   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.6414   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.1607    0.4000 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2289   -1.4740   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.1039    1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    0.4591    0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.3782   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -0.4319    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.3390   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.0824    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.1250    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.7995    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.8155    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.9616    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.0993   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.0507   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.1906   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -2.8937    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.0034    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.622   2.667   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      13.956   3.437   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0062647
HETATM    1  C1  UNL     1      -4.798  -0.407  -0.333  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.079   0.109  -0.684  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.031  -0.155   0.777  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.035   0.966   0.925  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.684   2.137   1.064  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.002   0.985  -0.181  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.492   1.181  -1.403  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.996  -0.059   0.035  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.114  -0.521   1.210  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.874  -0.563  -1.027  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.662  -1.641  -0.571  1.00  0.00           O  
HETATM   12  P1  UNL     1       3.916  -1.161   0.400  1.00  0.00           P  
HETATM   13  O5  UNL     1       5.229  -1.474  -0.181  1.00  0.00           O  
HETATM   14  O6  UNL     1       3.790  -2.104   1.885  1.00  0.00           O  
HETATM   15  O7  UNL     1       3.854   0.459   0.889  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.034  -1.378  -0.780  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.998  -0.432   0.737  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.466   0.339  -0.779  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.721  -0.082   1.674  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.537  -1.125   0.698  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.454   0.800   1.909  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.616   2.815   0.397  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.613   1.962   0.089  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.382   2.099  -1.749  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.193  -1.051  -1.815  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.429   0.191  -1.543  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.205  -2.894   1.573  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.451   1.003   0.393  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5    6   21
CONECT    5   22
CONECT    6    7    8   23
CONECT    7   24
CONECT    8    9    9   10
CONECT   10   11   25   26
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   27
CONECT   15   28
END

HMDB0062647
     RDKit          3D
S-methyl-5-thio-D-ribulose 1-phosphate(2-)
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.7977   -0.4070   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.1090   -0.6841 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.1550    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.9660    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.1369    1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.9851   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    1.1815   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.0588    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.5206    1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.5632   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.6414   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.1607    0.4000 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2289   -1.4740   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.1039    1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    0.4591    0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.3782   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -0.4319    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.3390   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.0824    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.1250    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.7995    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.8155    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.9616    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.0993   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.0507   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.1906   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -2.8937    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.0034    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonate	Generator
{[3,4-dihydroxy-5-(methylsulphanyl)-2-oxopentyl]oxy}phosphonate	Generator
{[3,4-dihydroxy-5-(methylsulphanyl)-2-oxopentyl]oxy}phosphonic acid	Generator
1-PMT-Ribulose	MeSH, HMDB
1-phospho-5-S-Methylthioribulose	MeSH, HMDB
Methylthioribulose 1-phosphate	MeSH, HMDB
S-Methyl-5-thio-D-ribulose 1-phosphoric acid(2-)	Generator

Chemical Formula

C₆H₁₃O₇PS

Average Molecular Weight

260.2

Monoisotopic Molecular Weight

260.011960931

IUPAC Name

{[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonic acid

Traditional Name

[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CSCC(O)C(O)C(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)

InChI Key

CNSJRYUMVMWNMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Glycerone phosphates

Alternative Parents

Substituents

Glycerone phosphate
Monoalkyl phosphate
Acyloin
Beta-hydroxy ketone
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Alpha-hydroxy ketone
Secondary alcohol
1,2-diol
Thioether
Sulfenyl compound
Dialkylthioether
Organosulfur compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062647)

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	39.6 g/l	ALOGPS
LogP	-0.96	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.43	ALOGPS
logP	-1.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.31 m³·mol⁻¹	ChemAxon
Polarizability	22.19 Å³	ChemAxon
Number of Rings	0	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]+	148.055	30932474
DeepCCS	[M-H]-	144.166	30932474
DeepCCS	[M-2H]-	180.897	30932474
DeepCCS	[M+Na]+	156.87	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.5	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.8	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-methyl-5-thio-D-ribulose 1-phosphate(2-)	CSCC(O)C(O)C(=O)COP(O)(O)=O	3706.4	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-)	CSCC(O)C(O)C(=O)COP(O)(O)=O	1765.9	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-)	CSCC(O)C(O)C(=O)COP(O)(O)=O	2234.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O)O	2113.1	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TMS,isomer #2	CSCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O	2119.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TMS,isomer #3	CSCC(O)C(O)C(=O)COP(=O)(O)O[Si](C)(C)C	2175.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TMS,isomer #4	CSCC(O)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C	2165.3	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TMS,isomer #5	CSCC(O)C(O)C(=COP(=O)(O)O)O[Si](C)(C)C	2203.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O	2135.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #10	CSCC(O)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2263.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O)O[Si](C)(C)C	2187.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C	2198.1	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O)O[Si](C)(C)C	2204.8	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #5	CSCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2192.9	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #6	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	2171.3	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2213.1	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #8	CSCC(O)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2212.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TMS,isomer #9	CSCC(O)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2233.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2202.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2084.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2665.6	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #10	CSCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2286.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #10	CSCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2220.2	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #10	CSCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2668.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #11	CSCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2277.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #11	CSCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2178.3	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #11	CSCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2662.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	2181.9	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	2128.0	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	3043.6	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2185.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2118.9	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2962.4	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2214.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2123.4	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2538.5	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #5	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2265.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #5	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2168.5	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #5	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2859.9	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #6	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2262.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #6	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2152.9	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #6	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2839.5	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2222.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2114.0	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2478.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #8	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2219.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #8	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2126.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #8	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2791.4	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #9	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2258.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #9	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2114.3	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TMS,isomer #9	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2773.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2225.9	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2151.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2353.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2243.8	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2164.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2602.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2227.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2152.4	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #3	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2578.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2285.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2233.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #4	CSCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2514.4	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #5	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2253.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #5	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2202.7	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #5	CSCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2499.2	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #6	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2245.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #6	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2187.1	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #6	CSCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2456.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2237.3	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2154.0	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TMS,isomer #7	CSCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2440.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2267.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2227.3	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TMS,isomer #1	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2354.9	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2241.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2203.4	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TMS,isomer #2	CSCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2317.3	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)COP(=O)(O)O	2368.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TBDMS,isomer #2	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	2378.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TBDMS,isomer #3	CSCC(O)C(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2429.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TBDMS,isomer #4	CSCC(O)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2412.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),1TBDMS,isomer #5	CSCC(O)C(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2464.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	2588.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #10	CSCC(O)C(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2718.3	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2627.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2648.1	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2687.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #5	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2645.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #6	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2639.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2688.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #8	CSCC(O)C(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2678.1	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),2TBDMS,isomer #9	CSCC(O)C(O)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2670.9	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2838.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2618.5	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2908.6	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #10	CSCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2912.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #10	CSCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2701.1	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #10	CSCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2933.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #11	CSCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2915.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #11	CSCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2649.8	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #11	CSCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2906.2	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2848.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2671.0	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3186.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2875.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2640.9	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3129.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2853.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2618.3	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2820.8	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #5	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2910.0	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #5	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2718.4	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #5	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3060.0	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #6	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2918.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #6	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2686.7	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #6	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3036.9	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2863.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2609.0	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2775.5	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #8	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2893.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #8	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2670.9	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #8	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3001.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #9	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2903.8	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #9	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2635.4	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),3TBDMS,isomer #9	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2987.7	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3054.3	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2782.4	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2740.0	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3094.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2824.8	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2918.8	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3081.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2816.0	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #3	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2891.3	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3111.6	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2871.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #4	CSCC(O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2874.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #5	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3100.4	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #5	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2840.6	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #5	CSCC(O[Si](C)(C)C(C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2836.8	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #6	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3097.5	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #6	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2810.5	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #6	CSCC(O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2820.3	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3080.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2783.2	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),4TBDMS,isomer #7	CSCC(O)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2790.0	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3295.2	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2964.2	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TBDMS,isomer #1	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2832.1	Standard polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3228.7	Semi standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2968.5	Standard non polar	33892256
S-methyl-5-thio-D-ribulose 1-phosphate(2-),5TBDMS,isomer #2	CSCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2789.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 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-methyl-5-thio-D-ribulose 1-phosphate(2-) 10V, Positive-QTOF	splash10-03dj-5590000000-69f0af729057128f0990	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 20V, Positive-QTOF	splash10-01w3-3920000000-2378487e55132132cbe8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 40V, Positive-QTOF	splash10-0005-9200000000-708c80270d6207c9ff2f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 10V, Negative-QTOF	splash10-0002-9200000000-d15d0d7afb2f341281a7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 20V, Negative-QTOF	splash10-004j-9000000000-46b9df3971af57dc4acf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 40V, Negative-QTOF	splash10-004i-9000000000-33be858ee7a7bf78b61d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 10V, Positive-QTOF	splash10-03di-1590000000-1113571c4892aa6f836e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 20V, Positive-QTOF	splash10-03ka-9400000000-da5dcbcf9b27c541867d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 40V, Positive-QTOF	splash10-0002-9000000000-fec7f320592a6e9bc867	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 10V, Negative-QTOF	splash10-0a4r-3490000000-1b9248527c15132ff9ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 20V, Negative-QTOF	splash10-004j-9000000000-f420c16db721baadbf7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-methyl-5-thio-D-ribulose 1-phosphate(2-) 40V, Negative-QTOF	splash10-004i-9000000000-06c27ade5d32e8e9acda	2021-09-25	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

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04582

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for S-methyl-5-thio-D-ribulose 1-phosphate(2-) (HMDB0062647)

MOL for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D MOL for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D SDF for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D-SDF for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

PDB for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D PDB for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

SMILES for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

INCHI for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

Structure for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D Structure for HMDB0062647 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra