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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:05 UTC

Update Date

2021-09-26 22:52:45 UTC

HMDB ID

HMDB0244783

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid

Description

2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid, also known as D-ribose-L-cysteine or ribcys, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(1,2,3,4-tetrahydroxybutyl)thiazolidine-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 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

HMDB0244783
     RDKit          3D
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1348    0.7819    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    0.1728   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.1695   -0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.7196   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.6244    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.6688    1.6246 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.4965    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.0745   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.2855   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.8569    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.8411    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.5982   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -1.6669   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.6281   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.8073   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.3033   -0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -1.7431    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    1.3576   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.5428    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    1.8525    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.4605    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.1097   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.0093   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.8668   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -1.7801    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.5511   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.4964    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.7296   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.5176    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    2.1446    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.6068   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  7 16  1  0
 16  4  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

  Mrv1652309102123552D          

 16 16  0  0  0  0            999 V2000
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    2.5985    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244783

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C1NC(CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)

> <INCHI_KEY>
AGZXTDUDXXPCMJ-UHFFFAOYSA-N

> <FORMULA>
C8H15NO6S

> <MOLECULAR_WEIGHT>
253.27

> <EXACT_MASS>
253.062008381

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.836040454988876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-4.726513199806467

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724255649977849

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.730401165430465

> <JCHEM_PKA_STRONGEST_BASIC>
6.275472291236774

> <JCHEM_POLAR_SURFACE_AREA>
130.25

> <JCHEM_REFRACTIVITY>
54.8386

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244783
     RDKit          3D
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1348    0.7819    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    0.1728   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.1695   -0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.7196   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.6244    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.6688    1.6246 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.4965    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.0745   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.2855   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.8569    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.8411    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.5982   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -1.6669   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.6281   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.8073   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.3033   -0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -1.7431    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    1.3576   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.5428    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    1.8525    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.4605    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.1097   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.0093   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.8668   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -1.7801    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.5511   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.4964    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.7296   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.5176    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    2.1446    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.6068   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  7 16  1  0
 16  4  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.627   4.427   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.780   3.801   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.619   2.269   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.448   4.571   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.781   6.111   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.447   2.261   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.113   6.111   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.189   3.444   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.095   2.198   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.816   4.850   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13    6                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0244783
HETATM    1  O1  UNL     1       5.135   0.782   0.454  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.191   0.173  -0.138  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.525  -1.169  -0.485  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.846   0.720  -0.437  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.483   1.624   0.726  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.233   0.669   1.625  1.00  0.00           S  
HETATM    7  C4  UNL     1       0.849  -0.497   0.175  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.397   0.075  -0.474  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.387  -0.285  -1.847  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.523  -0.857   0.037  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.635  -0.841   1.400  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.834  -0.598  -0.622  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.701  -1.667  -0.293  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.530   0.628  -0.072  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.862   1.807  -0.239  1.00  0.00           O  
HETATM   16  N1  UNL     1       1.954  -0.303  -0.563  1.00  0.00           N  
HETATM   17  H1  UNL     1       4.842  -1.743   0.346  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.938   1.358  -1.323  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.039   2.543   0.370  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.376   1.852   1.369  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.732  -1.460   0.652  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.556   1.110  -0.289  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.950  -1.009  -2.098  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.200  -1.867  -0.276  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.502  -1.780   1.789  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.790  -0.551  -1.693  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.189  -1.496   0.549  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.473   0.730  -0.694  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.902   0.518   0.951  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.567   2.145   0.670  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.856  -0.607  -1.604  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   16   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8   16   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   14   26
CONECT   13   27
CONECT   14   15   28   29
CONECT   15   30
CONECT   16   31
END

HMDB0244783
     RDKit          3D
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1348    0.7819    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    0.1728   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.1695   -0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.7196   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.6244    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.6688    1.6246 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.4965    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.0745   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.2855   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.8569    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.8411    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.5982   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -1.6669   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.6281   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.8073   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.3033   -0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -1.7431    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    1.3576   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.5428    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    1.8525    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.4605    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.1097   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.0093   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.8668   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -1.7801    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.5511   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.4964    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    0.7296   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.5176    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    2.1446    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.6068   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  7 16  1  0
 16  4  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 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
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylate	Generator
2-(1,2,3,4-Tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylate	HMDB
2-(1',2',3',4'-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid	HMDB
D-Ribo-2-(1',2',3',4'-tetrahydroxybutyl)thiazolidine-4-carboxylic acid	HMDB
D-Ribose-L-cysteine	HMDB
RibCys	HMDB

Chemical Formula

C₈H₁₅NO₆S

Average Molecular Weight

253.27

Monoisotopic Molecular Weight

253.062008381

IUPAC Name

2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid

Traditional Name

2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C1NC(CS1)C(O)=O

InChI Identifier

InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)

InChI Key

AGZXTDUDXXPCMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

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 acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Monosaccharide
Thiazolidine
Secondary alcohol
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Polyol
Secondary amine
Thioether
Hemithioaminal
Dialkylthioether
Organoheterocyclic compound
Azacycle
Amine
Organooxygen compound
Primary alcohol
Organopnictogen compound
Carbonyl group
Organic oxide
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-2.9	ALOGPS
logP	-4.7	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.84 m³·mol⁻¹	ChemAxon
Polarizability	23.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.521	30932474
DeepCCS	[M-H]-	144.823	30932474
DeepCCS	[M-2H]-	181.661	30932474
DeepCCS	[M+Na]+	157.199	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C1NC(C(=O)O)CS1	2436.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C1NC(C(=O)O)CS1	2181.5	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C1NC(C(=O)O)CS1	4872.7	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O)C(O)CO)N1	2411.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O)C(O)CO)N1	2274.5	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O)C(O)CO)N1	3985.1	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(CO)O[Si](C)(C)C)N1	2407.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(CO)O[Si](C)(C)C)N1	2283.2	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(CO)O[Si](C)(C)C)N1	3957.4	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O)CS1	2440.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O)CS1	2307.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O)CS1	3540.1	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2476.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2306.9	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	3266.5	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)N1	2394.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)N1	2331.9	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)N1	3463.4	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1NC(C(=O)O)CS1	2471.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1NC(C(=O)O)CS1	2324.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1NC(C(=O)O)CS1	3590.4	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O)C(O)CO)N1[Si](C)(C)C	2401.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O)C(O)CO)N1[Si](C)(C)C	2310.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O)C(O)CO)N1[Si](C)(C)C	3209.3	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1NC(C(=O)O[Si](C)(C)C)CS1	2412.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1NC(C(=O)O[Si](C)(C)C)CS1	2346.8	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1NC(C(=O)O[Si](C)(C)C)CS1	3455.4	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2434.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2344.9	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	3499.9	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2487.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2372.2	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2973.1	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)N1[Si](C)(C)C	2439.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)N1[Si](C)(C)C	2370.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)N1[Si](C)(C)C	2906.3	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2484.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2376.6	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	3010.0	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2396.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2385.8	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	3085.2	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2385.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2430.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1NC(C(=O)O[Si](C)(C)C)CS1	2810.5	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2471.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2432.1	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C	2774.7	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)N1[Si](C)(C)C	2447.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)N1[Si](C)(C)C	2422.3	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)N1[Si](C)(C)C	2700.9	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2428.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2479.6	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1SCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2562.0	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1NC(C(=O)O)CS1	2689.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1NC(C(=O)O)CS1	2444.0	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1NC(C(=O)O)CS1	4698.5	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1NC(C(=O)O)CS1	2691.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1NC(C(=O)O)CS1	2404.2	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1NC(C(=O)O)CS1	4645.9	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1NC(C(=O)O)CS1	2684.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1NC(C(=O)O)CS1	2385.6	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1NC(C(=O)O)CS1	4624.0	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C1NC(C(=O)O)CS1)C(O)C(O)CO	2675.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C1NC(C(=O)O)CS1)C(O)C(O)CO	2395.5	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C1NC(C(=O)O)CS1)C(O)C(O)CO	4621.7	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(O)CO)N1	2672.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(O)CO)N1	2411.5	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(O)CO)N1	4489.6	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1NC(C(=O)O)CS1	2936.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1NC(C(=O)O)CS1	2749.2	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1NC(C(=O)O)CS1	3916.3	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)N1	2869.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)N1	2704.9	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)N1	3780.7	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(O)CO)N1[Si](C)(C)C(C)(C)C	2908.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(O)CO)N1[Si](C)(C)C(C)(C)C	2659.6	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(O)CO)N1[Si](C)(C)C(C)(C)C	3601.3	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O)CS1	2929.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O)CS1	2704.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O)CS1	3864.8	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)N1	2877.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)N1	2740.8	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)N1	3737.2	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3115.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	2900.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3377.6	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)N1[Si](C)(C)C(C)(C)C	3101.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)N1[Si](C)(C)C(C)(C)C	2905.8	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)N1[Si](C)(C)C(C)(C)C	3353.2	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3072.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	2984.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3469.4	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O)CS1	3105.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O)CS1	2972.1	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O)CS1	3535.5	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3055.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	2976.0	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3453.9	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3126.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	2926.0	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3413.7	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3309.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3117.9	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3213.1	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3339.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3116.3	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3248.4	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3299.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3121.3	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3229.3	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3299.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3138.4	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3268.7	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3336.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3138.7	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3256.0	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,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(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3469.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,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(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3323.9	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,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(O[Si](C)(C)C(C)(C)C)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CS1	3193.2	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #2	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(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3490.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #2	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(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3320.0	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #2	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(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3172.5	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3463.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3317.1	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3119.9	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O[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)N1[Si](C)(C)C(C)(C)C	3472.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O[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)N1[Si](C)(C)C(C)(C)C	3300.8	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CSC(C(O[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)N1[Si](C)(C)C(C)(C)C	3111.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06sc-9730000000-80be458c518bd7ec674c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 10V, Positive-QTOF	splash10-0udi-0190000000-85856858ea900c1f9af2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 20V, Positive-QTOF	splash10-001i-2920000000-186ceb5d82bb6d0ca000	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 40V, Positive-QTOF	splash10-000i-9100000000-802437435037b3aee623	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 10V, Negative-QTOF	splash10-001i-1930000000-bf0c8a4528e48bc5d386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 20V, Negative-QTOF	splash10-001i-9600000000-f9cc7f851c9e5d82d76c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid 40V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86505

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid (HMDB0244783)

MOL for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

3D MOL for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

3D SDF for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

3D-SDF for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

PDB for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

3D PDB for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

SMILES for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

INCHI for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

Structure for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

3D Structure for HMDB0244783 (2-(1,2,3,4-Tetrahydroxybutyl)thiazolidine-4-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra