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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001299

Secondary Accession Numbers

HMDB01299

Metabolite Identification

Common Name

5-Methylthioribulose 1-phosphate

Description

5-Methylthioribulose 1-phosphate, also known as 1PMT-ribulose or 1-phospho-5-S-methylthioribulose, 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. 5-Methylthioribulose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Methylthioribulose 1-phosphate is an intermediate in the methionine salvage pathway. 5-Deoxy-5-methylthioadenosine (methylthioadenosine) is a metabolite of S-adenosyl-L-methionine formed during the synthesis of the polyamines, spermidine and spermine. 5-Methylthioribulose 1-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, 5-Methylthioribulose 1-phosphate has been detected, but not quantified in, several different foods, such as gooseberries, lemon balms, saffrons, arctic blackberries, and alliums. This could make 5-methylthioribulose 1-phosphate a potential biomarker for the consumption of these foods. The first step is the phosphorolysis of methylthioadenosine to 5-methylthioribose-1-phosphate and adenine by the enzyme 5-deoxy- 5-methylthioadenosine phosphorylase (methylthioadenosine phosphorylase); 5-methylthioribose-1-phosphate is then converted to 5-Methylthioribulose 1-phosphate (PMID: 6725268 ). It is a microbial metabolite produced by gut microbes during methionine generation from methylthioadenosine.

Structure

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

HMDB0001299
     RDKit          3D
5-Methylthioribulose 1-phosphate
 28 27  0  0  0  0  0  0  0  0999 V2000
    4.4185    0.5522    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.0103    1.0500 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    0.1951   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.2616   -1.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9743   -1.5850   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    0.6891   -0.8711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9413    0.2995   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.7027    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.1974    1.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.1320    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.3673   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.0406    0.0194 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6410   -2.5236    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -0.8486   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296   -0.2616    1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    0.9958    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    1.3584    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.2955    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -0.3786   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.2875   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -0.2174   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -1.6796   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    1.7205   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.6110   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.8682    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.6863    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.0670   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    0.7015    1.3187 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  6
  5 22  1  0
  6 23  1  6
  7 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 15 28  1  0
M  END


  Mrv1652307172020202D          

 15 14  0  0  0  0            999 V2000
 9988.4110 9988.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.6973 9987.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1261 9987.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.4110 9989.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9829 9988.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.6973 9987.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8414 9988.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1261 9987.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2684 9987.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5544 9987.8320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5540 9988.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2697 9988.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9653 9988.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8355 9987.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1405 9988.9589    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
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001299

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC[C@@H](O)[C@@H](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)/t5-,6+/m1/s1

> <INCHI_KEY>
CNSJRYUMVMWNMC-RITPCOANSA-N

> <FORMULA>
C6H13O7PS

> <MOLECULAR_WEIGHT>
260.202

> <EXACT_MASS>
260.011959972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58689642828518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4S)-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>
53.305800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylthioribulose-1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001299
     RDKit          3D
5-Methylthioribulose 1-phosphate
 28 27  0  0  0  0  0  0  0  0999 V2000
    4.4185    0.5522    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.0103    1.0500 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    0.1951   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.2616   -1.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9743   -1.5850   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    0.6891   -0.8711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9413    0.2995   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.7027    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.1974    1.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.1320    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.3673   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.0406    0.0194 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6410   -2.5236    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -0.8486   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296   -0.2616    1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    0.9958    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    1.3584    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.2955    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -0.3786   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.2875   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -0.2174   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -1.6796   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    1.7205   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.6110   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.8682    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.6863    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.0670   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    0.7015    1.3187 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  6
  5 22  1  0
  6 23  1  6
  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-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-20         0                                  
HETATM    1  C   UNK     0    8645.0348644.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8643.7028643.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8646.3698643.953   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8645.0348646.261   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8642.3688644.722   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8643.7028642.413   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8647.7048644.722   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8646.3698642.413   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8641.0348643.953   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0    8649.0358643.953   0.000  0.00  0.00           S+0
HETATM   11  P   UNK     0    8639.7018644.722   0.000  0.00  0.00           P+0
HETATM   12  C   UNK     0    8650.3708644.722   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8640.4698646.057   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8638.3608643.949   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8638.9298646.057   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3                                                            
CONECT    9    5   11                                                       
CONECT   10    7   12                                                       
CONECT   11    9   13   14   15                                             
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0001299
HETATM    1  C1  UNL     1       4.419   0.552   1.587  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.790  -0.010   1.050  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.590   0.195  -0.729  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.256  -0.262  -1.194  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.974  -1.585  -0.913  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.160   0.689  -0.871  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.941   0.300  -1.682  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.317   0.703   0.519  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.394   1.197   1.419  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.639   0.132   0.870  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.245  -0.367  -0.242  1.00  0.00           O  
HETATM   12  P1  UNL     1      -3.746  -1.041   0.019  1.00  0.00           P  
HETATM   13  O5  UNL     1      -3.641  -2.524   0.282  1.00  0.00           O  
HETATM   14  O6  UNL     1      -4.666  -0.849  -1.404  1.00  0.00           O  
HETATM   15  O7  UNL     1      -4.530  -0.262   1.289  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.981   0.996   0.725  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.362   1.358   2.356  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.015  -0.295   1.972  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.421  -0.379  -1.209  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.769   1.288  -0.964  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.289  -0.217  -2.370  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.183  -1.680  -0.337  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.421   1.721  -1.224  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.761  -0.611  -2.010  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.261   0.868   1.430  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.462  -0.686   1.635  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.519   0.067  -1.769  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.297   0.702   1.319  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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-S-Methyl-1-O-phosphono-5-thio-D-ribulose	ChEBI
5-(Methylsulfanyl)-D-ribulose 1-phosphate	Kegg
5-(Methylsulfanyl)-D-ribulose 1-phosphoric acid	Generator
5-(Methylsulphanyl)-D-ribulose 1-phosphate	Generator
5-(Methylsulphanyl)-D-ribulose 1-phosphoric acid	Generator
5-Methylthioribulose 1-phosphoric acid	Generator
1-Phospho-5-S-methylthioribulose	HMDB
1-Phosphomethylthioribulose	HMDB
1PMT-Ribulose	HMDB
5-Methylthio-2-ribulose-1-phosphate	HMDB
5-Methylthio-5-deoxy-D-ribulose 1-phosphate	HMDB
5-Methylthio-5-deoxy-D-ribulose-1-phosphate	HMDB
5-Methylthioribulose-1-phosphate	HMDB
5-S-Methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)	HMDB
5-S-Methyl-5-thio-D-ribulose 1-(dihydrogen phosphate)	HMDB
Methylthioribulose-1-phosphate	HMDB
MTRu-1-p	HMDB
S-Methyl-5-thio-D-ribulose 1-phosphate	HMDB
1-PMT-Ribulose	HMDB
Methylthioribulose 1-phosphate	HMDB
5-(Methylthio)ribulose 1-phosphate	HMDB

Chemical Formula

C₆H₁₃O₇PS

Average Molecular Weight

260.202

Monoisotopic Molecular Weight

260.011959972

IUPAC Name

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

Traditional Name

methylthioribulose-1-phosphate

CAS Registry Number

86316-83-8

SMILES

CSC[C@@H](O)[C@@H](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)/t5-,6+/m1/s1

InChI Key

CNSJRYUMVMWNMC-RITPCOANSA-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

deoxyribulose phosphate (CHEBI:28096 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001299)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001299)

Source

Endogenous

Endogenous (HMDB: HMDB0001299)

Plant

Animal

Animal (HMDB: HMDB0001299)

Microbe

Microbe (HMDB: HMDB0001299)

Exogenous

Food

Food (HMDB: HMDB0001299)

Herbs and Spices (FooDB: FOOD00866)

Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)
Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)

Fruit vegetable

Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)

Cabbage

Onion-family vegetable

Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)
Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)

Brassica

Brassicas (FooDB: FOOD00857)

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Gourd

Horned melon (FooDB: FOOD00761)
Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Fruit

Berry

Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)

Pome

Citrus

Citrus (FooDB: FOOD00859)
Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)

Fruits (FooDB: FOOD00871)

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Cereal and cereal product

Cereals and cereal products (FooDB: FOOD00858)

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Pulse

Pulses (FooDB: FOOD00867)

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Nut

Nuts (FooDB: FOOD00869)
Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Peptidoglycan Biosynthesis I (PathBank: SMP0000924)
Methionine Metabolism and Salvage (PathBank: SMP0002310)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.3 g/L	ALOGPS
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	22.59 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
DarkChem	[M+H]+	158.408	31661259
DarkChem	[M+H]+	158.408	31661259
DarkChem	[M-H]-	152.178	31661259
DarkChem	[M-H]-	152.178	31661259
AllCCS	[M+H]+	154.738	32859911
AllCCS	[M-H]-	150.787	32859911
DeepCCS	[M+H]+	146.244	30932474
DeepCCS	[M-H]-	143.886	30932474
DeepCCS	[M-2H]-	176.772	30932474
DeepCCS	[M+Na]+	152.338	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
5-Methylthioribulose 1-phosphate	CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O	3578.1	Standard polar	33892256
5-Methylthioribulose 1-phosphate	CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O	1786.6	Standard non polar	33892256
5-Methylthioribulose 1-phosphate	CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O	2214.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methylthioribulose 1-phosphate,1TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)COP(=O)(O)O	2048.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TMS,isomer #2	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O)O	2041.7	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TMS,isomer #3	CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O[Si](C)(C)C	2078.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TMS,isomer #4	CSC[C@@H](O)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C	2155.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TMS,isomer #5	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O)O)O[Si](C)(C)C	2127.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O)O	2050.6	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #10	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2194.7	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)COP(=O)(O)O[Si](C)(C)C	2109.9	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C	2185.2	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #4	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O)O)O[Si](C)(C)C	2158.5	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #5	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2106.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #6	CSC[C@@H](O)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	2133.9	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2137.5	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #8	CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2141.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TMS,isomer #9	CSC[C@@H](O)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2214.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2135.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2066.4	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	2688.9	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #10	CSC[C@@H](O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2272.6	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #10	CSC[C@@H](O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2217.8	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #10	CSC[C@@H](O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2680.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #11	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2223.4	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #11	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2136.1	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #11	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2689.4	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	2162.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	2115.9	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C	3069.5	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2156.2	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	2089.1	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	3004.7	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #4	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2172.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #4	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2103.7	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #4	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2555.4	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #5	CSC[C@@H](O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2245.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #5	CSC[C@@H](O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2159.4	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #5	CSC[C@@H](O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2868.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #6	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2224.5	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #6	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2111.6	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #6	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2875.1	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2157.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2103.3	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2482.8	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #8	CSC[C@@H](O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2198.4	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #8	CSC[C@@H](O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2116.0	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #8	CSC[C@@H](O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2814.7	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #9	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2204.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #9	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2076.6	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TMS,isomer #9	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2800.6	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2209.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2134.0	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #1	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2380.8	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #2	CSC[C@@H](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	2224.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #2	CSC[C@@H](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	2159.8	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #2	CSC[C@@H](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	2621.0	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2236.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2118.2	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #3	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2607.1	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #4	CSC[C@@H](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	2257.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #4	CSC[C@@H](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	2225.9	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #4	CSC[C@@H](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	2517.0	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #5	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2241.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #5	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2166.8	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #5	CSC[C@@H](O[Si](C)(C)C)[C@@H](O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2521.9	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #6	CSC[C@@H](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	2224.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #6	CSC[C@@H](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	2174.9	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #6	CSC[C@@H](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	2471.1	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2218.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2123.5	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2450.8	Standard polar	33892256
5-Methylthioribulose 1-phosphate,5TMS,isomer #1	CSC[C@@H](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	2261.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TMS,isomer #1	CSC[C@@H](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	2223.2	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TMS,isomer #1	CSC[C@@H](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	2376.8	Standard polar	33892256
5-Methylthioribulose 1-phosphate,5TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2266.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2169.4	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TMS,isomer #2	CSC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2344.9	Standard polar	33892256
5-Methylthioribulose 1-phosphate,1TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)COP(=O)(O)O	2285.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TBDMS,isomer #2	CSC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	2293.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TBDMS,isomer #3	CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2335.7	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TBDMS,isomer #4	CSC[C@@H](O)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2395.6	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,1TBDMS,isomer #5	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2371.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	2542.2	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #10	CSC[C@@H](O)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2642.2	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #2	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2572.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2623.2	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #4	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2632.4	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #5	CSC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2592.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #6	CSC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2607.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #7	CSC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2611.7	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #8	CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2625.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,2TBDMS,isomer #9	CSC[C@@H](O)C(O)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2641.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2830.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2617.1	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2938.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #10	CSC[C@@H](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	2895.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #10	CSC[C@@H](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	2700.0	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #10	CSC[C@@H](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	2947.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #11	CSC[C@@H](O)[C@@H](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	2859.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #11	CSC[C@@H](O)[C@@H](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	2625.6	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #11	CSC[C@@H](O)[C@@H](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	2936.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #2	CSC[C@@H](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	2838.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #2	CSC[C@@H](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	2664.0	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #2	CSC[C@@H](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	3204.4	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2839.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2609.3	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3158.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #4	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2833.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #4	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2614.3	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #4	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2849.0	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #5	CSC[C@@H](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	2886.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #5	CSC[C@@H](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	2716.0	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #5	CSC[C@@H](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	3065.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #6	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2888.9	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #6	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2640.3	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #6	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3067.8	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #7	CSC[C@@H](O)[C@@H](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	2846.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #7	CSC[C@@H](O)[C@@H](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	2608.6	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #7	CSC[C@@H](O)[C@@H](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	2793.0	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #8	CSC[C@@H](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	2870.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #8	CSC[C@@H](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	2658.4	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #8	CSC[C@@H](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	3023.2	Standard polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #9	CSC[C@@H](O)[C@@H](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	2866.8	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #9	CSC[C@@H](O)[C@@H](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	2602.7	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,3TBDMS,isomer #9	CSC[C@@H](O)[C@@H](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	3010.8	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	3073.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2770.3	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #1	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2765.6	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #2	CSC[C@@H](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	3084.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #2	CSC[C@@H](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	2809.3	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #2	CSC[C@@H](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	2938.3	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	3085.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2772.6	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #3	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2917.7	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #4	CSC[C@@H](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	3099.2	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #4	CSC[C@@H](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	2862.4	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #4	CSC[C@@H](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	2881.7	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #5	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	3072.6	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #5	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2791.2	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #5	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2862.2	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #6	CSC[C@@H](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	3085.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #6	CSC[C@@H](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	2790.7	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #6	CSC[C@@H](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	2838.5	Standard polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #7	CSC[C@@H](O)[C@@H](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	3061.0	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #7	CSC[C@@H](O)[C@@H](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	2744.5	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,4TBDMS,isomer #7	CSC[C@@H](O)[C@@H](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	2806.7	Standard polar	33892256
5-Methylthioribulose 1-phosphate,5TBDMS,isomer #1	CSC[C@@H](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	3304.1	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TBDMS,isomer #1	CSC[C@@H](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	2948.8	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TBDMS,isomer #1	CSC[C@@H](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	2847.9	Standard polar	33892256
5-Methylthioribulose 1-phosphate,5TBDMS,isomer #2	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	3259.3	Semi standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TBDMS,isomer #2	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2918.1	Standard non polar	33892256
5-Methylthioribulose 1-phosphate,5TBDMS,isomer #2	CSC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	2811.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylthioribulose 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w1-9710000000-da3fc8534da2cd8957f4	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylthioribulose 1-phosphate GC-MS (2 TMS) - 70eV, Positive	splash10-03di-7973000000-51639c96fd3e70d14bf8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylthioribulose 1-phosphate 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 - 5-Methylthioribulose 1-phosphate 10V, Positive-QTOF	splash10-03dl-3590000000-48a371cabc865281cedb	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 20V, Positive-QTOF	splash10-01pc-3920000000-0f483ba04442297b4622	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 40V, Positive-QTOF	splash10-000g-9300000000-6e02d97a8ab3c704f801	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 10V, Negative-QTOF	splash10-0002-9310000000-4f7b1426b6d9f8a88ffa	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 20V, Negative-QTOF	splash10-004j-9100000000-1e987229b4853fb45072	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-fe6a484561738ead9cd1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 10V, Positive-QTOF	splash10-03di-1590000000-1113571c4892aa6f836e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 20V, Positive-QTOF	splash10-03ka-9400000000-da5dcbcf9b27c541867d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 40V, Positive-QTOF	splash10-0002-9000000000-fec7f320592a6e9bc867	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 10V, Negative-QTOF	splash10-0a4r-3490000000-1b9248527c15132ff9ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 20V, Negative-QTOF	splash10-004j-9000000000-f420c16db721baadbf7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylthioribulose 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-06c27ade5d32e8e9acda	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

FDB022541

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

6143

PubChem Compound

174549

PDB ID

Not Available

ChEBI ID

28096

Food Biomarker Ontology

Not Available

VMH ID

5MDRU1P

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Imker, Heidi J.; Fedorov, Alexander A.; Fedorov, Elena V.; Almo, Steven C.; Gerlt, John A. Mechanistic Diversity in the RuBisCO Superfamily: The "Enolase" in the Methionine Salvage Pathway in Geobacillus kaustophilus. Biochemistry (2007), 46(13), 4077-4089.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ghoda LY, Savarese TM, Dexter DL, Parks RE Jr, Trackman PC, Abeles RH: Characterization of a defect in the pathway for converting 5'-deoxy-5'-methylthioadenosine to methionine in a subline of a cultured heterogeneous human colon carcinoma. J Biol Chem. 1984 Jun 10;259(11):6715-9. [PubMed:6725268 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Enzymes

Enzyme Details

1. Methylthioribose-1-phosphate isomerase

General function:: Not Available
Specific function:: Catalyzes the interconversion of methylthioribose-1-phosphate (MTR-1-P) into methylthioribulose-1-phosphate (MTRu-1-P). Independently from catalytic activity, promotes cell invasion in response to constitutive RhoA activation by promoting FAK tyrosine phosphorylation and stress fiber turnover.
Gene Name:: MRI1
Uniprot ID:: Q9BV20
Molecular weight:: 39149.38

Reactions

5-Methylthioribose 1-phosphate → 5-Methylthioribulose 1-phosphate	details

Enzyme Details

2. Methylthioribulose-1-phosphate dehydratase

General function:: Not Available
Specific function:: Catalyzes the dehydration of methylthioribulose-1-phosphate (MTRu-1-P) into 2,3-diketo-5-methylthiopentyl-1-phosphate (DK-MTP-1-P). Functions in the methionine salvage pathway, which plays a key role in cancer, apoptosis, microbial proliferation and inflammation. May inhibit the CASP1-related inflammatory response (pyroptosis), the CASP9-dependent apoptotic pathway and the cytochrome c-dependent and APAF1-mediated cell death.
Gene Name:: APIP
Uniprot ID:: Q96GX9
Molecular weight:: 27125.065

Reactions

5-Methylthioribulose 1-phosphate → 5-(Methylthio)-2,3-dioxopentyl phosphate + Water	details

Showing metabocard for 5-Methylthioribulose 1-phosphate (HMDB0001299)

MOL for HMDB0001299 (5-Methylthioribulose 1-phosphate)

3D MOL for HMDB0001299 (5-Methylthioribulose 1-phosphate)

3D SDF for HMDB0001299 (5-Methylthioribulose 1-phosphate)

3D-SDF for HMDB0001299 (5-Methylthioribulose 1-phosphate)

PDB for HMDB0001299 (5-Methylthioribulose 1-phosphate)

3D PDB for HMDB0001299 (5-Methylthioribulose 1-phosphate)

SMILES for HMDB0001299 (5-Methylthioribulose 1-phosphate)

INCHI for HMDB0001299 (5-Methylthioribulose 1-phosphate)

Structure for HMDB0001299 (5-Methylthioribulose 1-phosphate)

3D Structure for HMDB0001299 (5-Methylthioribulose 1-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions