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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:03:19 UTC

Update Date

2021-09-26 23:18:13 UTC

HMDB ID

HMDB0260216

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate

Description

3,4,5-trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3r,4r)-3,4,5-trihydroxy-1-oxopentan-2-yl] (2r)-2-amino-3-sulfanylpropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0260216
     RDKit          3D
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9867   -0.6126    1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.5260    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.3561   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    0.3004    0.3685 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.5873   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.4820   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.3798   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.3983   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.6853   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.9600   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.2345    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    0.9776    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.2716   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.7705   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -0.0581    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    1.1680    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -0.4305    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -1.4357    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    1.4809    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.6156   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.2254   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -0.4813    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.4586   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.4764   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.0571    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.8882    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.2573   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.6248   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.8805    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    0.0423    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    1.5581    1.7762 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv1652309122102032D          

 16 15  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  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
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260216

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(=O)OC(C=O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6S/c9-4(3-16)8(14)15-6(2-11)7(13)5(12)1-10/h2,4-7,10,12-13,16H,1,3,9H2

> <INCHI_KEY>
SQRDYVGUVVPBLP-UHFFFAOYSA-N

> <FORMULA>
C8H15NO6S

> <MOLECULAR_WEIGHT>
253.27

> <EXACT_MASS>
253.062008381

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.694686805188475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoate

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.8037138416666663

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.880614758157684

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.903218750071849

> <JCHEM_PKA_STRONGEST_BASIC>
6.86533395604009

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
56.1145

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260216
     RDKit          3D
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9867   -0.6126    1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.5260    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.3561   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    0.3004    0.3685 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.5873   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.4820   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.3798   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.3983   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.6853   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.9600   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.2345    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    0.9776    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.2716   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.7705   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -0.0581    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    1.1680    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -0.4305    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -1.4357    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    1.4809    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.6156   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.2254   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -0.4813    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.4586   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.4764   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.0571    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.8882    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.2573   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.6248   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.8805    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    0.0423    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    1.5581    1.7762 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.931   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
HETATM   13  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0260216
HETATM    1  N1  UNL     1       2.987  -0.613   1.122  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.001   0.526   0.233  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.185   0.356  -0.693  1.00  0.00           C  
HETATM    4  S1  UNL     1       5.677   0.300   0.369  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.723   0.587  -0.497  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.459   1.482  -1.343  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.768  -0.380  -0.242  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.503  -0.398  -0.904  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.693  -1.685  -1.581  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.640  -1.960  -2.272  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.508  -0.235   0.233  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.248   0.978   0.904  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.901  -0.272  -0.300  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.030   0.770  -1.221  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.927  -0.058   0.819  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.676   1.168   1.440  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.200  -0.430   1.811  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.649  -1.436   0.549  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.151   1.481   0.787  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.151  -0.616  -1.228  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.283   1.225  -1.370  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.442  -0.481   1.517  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.550   0.459  -1.606  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.058  -2.476  -1.475  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.362  -1.057   0.947  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.389   0.888   1.874  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.102  -1.257  -0.739  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.827   1.625  -0.773  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.923  -0.880   1.535  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.922   0.042   0.326  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.532   1.558   1.776  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    5   19
CONECT    3    4   20   21
CONECT    4   22
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   11   23
CONECT    9   10   10   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29   30
CONECT   16   31
END

HMDB0260216
     RDKit          3D
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9867   -0.6126    1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.5260    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.3561   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    0.3004    0.3685 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.5873   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.4820   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.3798   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.3983   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.6853   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.9600   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.2345    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    0.9776    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.2716   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.7705   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -0.0581    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    1.1680    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -0.4305    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -1.4357    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    1.4809    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.6156   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.2254   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -0.4813    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.4586   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.4764   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.0571    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.8882    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.2573   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.6248   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.8805    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    0.0423    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    1.5581    1.7762 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoic acid	Generator
3,4,5-Trihydroxy-1-oxopentan-2-yl 2-amino-3-sulphanylpropanoate	Generator
3,4,5-Trihydroxy-1-oxopentan-2-yl 2-amino-3-sulphanylpropanoic acid	Generator
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoic acid	Generator
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulphanylpropanoate	Generator
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulphanylpropanoic acid	Generator

Chemical Formula

C₈H₁₅NO₆S

Average Molecular Weight

253.27

Monoisotopic Molecular Weight

253.062008381

IUPAC Name

3,4,5-trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoate

Traditional Name

3,4,5-trihydroxy-1-oxopentan-2-yl 2-amino-3-sulfanylpropanoate

CAS Registry Number

Not Available

SMILES

NC(CS)C(=O)OC(C=O)C(O)C(O)CO

InChI Identifier

InChI=1S/C8H15NO6S/c9-4(3-16)8(14)15-6(2-11)7(13)5(12)1-10/h2,4-7,10,12-13,16H,1,3,9H2

InChI Key

SQRDYVGUVVPBLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Cysteine or derivatives
Pentose monosaccharide
Beta-hydroxy aldehyde
Monosaccharide
Alpha-acyloxy aldehyde
Carboxylic acid ester
Secondary alcohol
Alkylthiol
Polyol
Monocarboxylic acid or derivatives
Aldehyde
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Alcohol
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Primary alcohol
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-2.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	6.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.11 m³·mol⁻¹	ChemAxon
Polarizability	23.69 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
AllCCS	[M+H]+	154.772	32859911
AllCCS	[M+H-H2O]+	151.587	32859911
AllCCS	[M+Na]+	158.572	32859911
AllCCS	[M+NH4]+	157.724	32859911
AllCCS	[M-H]-	151.606	32859911
AllCCS	[M+Na-2H]-	152.407	32859911
AllCCS	[M+HCOO]-	153.38	32859911
DeepCCS	[M+H]+	157.913	30932474
DeepCCS	[M-H]-	155.179	30932474
DeepCCS	[M-2H]-	190.021	30932474
DeepCCS	[M+Na]+	166.04	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate	NC(CS)C(=O)OC(C=O)C(O)C(O)CO	2908.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate	NC(CS)C(=O)OC(C=O)C(O)C(O)CO	2099.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate	NC(CS)C(=O)OC(C=O)C(O)C(O)CO	2225.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(N)CS[Si](C)(C)C	2311.2	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(N)CS[Si](C)(C)C	2242.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(N)CS[Si](C)(C)C	3108.9	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #10	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2341.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #10	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2275.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #10	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2876.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2442.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2300.9	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2798.3	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2396.9	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2380.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	3020.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #13	C[Si](C)(C)OC(C(O)CO)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2534.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #13	C[Si](C)(C)OC(C(O)CO)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2379.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #13	C[Si](C)(C)OC(C(O)CO)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2938.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #14	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2461.2	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #14	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2387.9	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #14	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2953.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #15	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2407.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #15	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2367.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #15	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	3276.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #16	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2385.9	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #16	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2324.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #16	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2944.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2357.9	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2292.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2921.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #18	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2457.2	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #18	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2307.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #18	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2855.9	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #19	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2452.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #19	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2403.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #19	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	3093.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #2	C[Si](C)(C)OC=C(OC(=O)C(N)CS)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2260.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #2	C[Si](C)(C)OC=C(OC(=O)C(N)CS)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2180.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #2	C[Si](C)(C)OC=C(OC(=O)C(N)CS)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3139.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #20	C[Si](C)(C)OC(CO)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2563.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #20	C[Si](C)(C)OC(CO)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2396.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #20	C[Si](C)(C)OC(CO)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3047.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #21	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2517.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #21	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2408.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #21	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2982.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #22	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2413.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #22	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2425.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #22	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	3083.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #23	C[Si](C)(C)OCC(O)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2553.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #23	C[Si](C)(C)OCC(O)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2400.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #23	C[Si](C)(C)OCC(O)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3037.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #24	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2497.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #24	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2428.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #24	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2986.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #25	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO	2574.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #25	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO	2514.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #25	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO	3201.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2301.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2207.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2738.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #4	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2374.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #4	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2331.0	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #4	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3207.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2372.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2302.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2811.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2349.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2267.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2887.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2448.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2289.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2798.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #8	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2377.8	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #8	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2345.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #8	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	3182.9	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2368.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2305.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2822.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #1	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2353.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #1	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2373.9	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #1	C[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3066.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #10	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2440.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #10	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2481.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #10	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2839.9	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #11	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2536.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #11	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2512.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #11	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2912.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2407.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2449.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2878.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2519.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2450.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2795.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #14	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2453.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #14	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2494.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #14	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2880.7	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #15	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2594.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #15	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2529.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #15	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2980.7	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #16	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2556.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #16	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2544.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #16	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2967.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2354.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2366.9	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2560.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2300.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2351.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2800.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2421.2	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2384.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2701.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2395.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2433.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2811.3	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2506.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2432.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2666.9	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #7	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2432.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #7	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2470.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #7	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2850.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2390.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2434.0	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2792.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2492.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2436.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2676.3	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2404.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2482.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2636.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2485.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2491.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2487.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #3	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2390.8	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #3	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2553.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #3	C[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2793.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #4	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2521.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #4	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2561.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #4	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2727.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #5	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2524.9	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #5	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2566.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #5	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2714.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #6	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2529.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #6	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2579.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,6TMS,isomer #6	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2787.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,7TMS,isomer #1	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2523.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,7TMS,isomer #1	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2604.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,7TMS,isomer #1	C[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2602.7	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3209.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2968.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3290.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3169.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3007.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3243.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.3	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3226.8	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3099.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3283.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.9	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3294.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3108.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3264.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3243.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3092.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3472.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3278.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3034.0	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3195.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3181.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3029.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3275.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3285.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3118.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3334.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3100.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2911.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3451.3	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3437.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3311.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3122.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3288.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3261.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3138.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3332.7	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3241.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3297.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3139.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3294.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3427.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3207.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3394.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3158.8	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2929.0	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3104.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3203.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3057.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3419.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3261.2	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2998.1	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3099.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3153.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2988.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3245.7	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.2	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.0	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3225.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3073.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3412.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3261.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3017.9	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3114.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3408.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3393.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3479.9	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3331.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3289.3	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3613.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3359.6	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3236.4	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3454.7	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3296.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3640.8	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.8	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3481.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3348.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3317.2	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3642.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3377.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3280.5	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3626.3	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3391.2	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3278.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3428.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3212.7	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(C=O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3024.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3334.4	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3214.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3270.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.3	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.6	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3414.5	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3265.5	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3195.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3643.0	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.0	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3463.9	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3317.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3291.0	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3445.6	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3279.4	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)OC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3193.1	Standard polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.1	Semi standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.8	Standard non polar	33892256
[(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9100000000-6435e4b7129aa9f0cd00	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate (HMDB0260216)

MOL for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

3D MOL for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

3D SDF for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

3D-SDF for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

PDB for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

3D PDB for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

SMILES for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

INCHI for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

Structure for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

3D Structure for HMDB0260216 ([(2R,3R,4R)-3,4,5-Trihydroxy-1-oxopentan-2-yl] (2R)-2-amino-3-sulfanylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra