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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:15 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028983

Secondary Accession Numbers

HMDB28983

Metabolite Identification

Common Name

Methionyl-Threonine

Description

Methionyl-Threonine is a dipeptide composed of methionine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028983
     RDKit          3D
Methionyl-Threonine
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.1889    2.0379   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.8397   -0.0856 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -0.8202   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.0323   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.8732    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -1.7850    1.9127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.0280    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -1.8666    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.2309    0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.4084    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.7894   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.9019   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -1.0326   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.8599    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.0198    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.6763    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    1.8158   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    3.0889   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.9131   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -0.9746   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.5554   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.0365   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.3100   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.1614    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.3944    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -2.7043    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.4580   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.1883    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -1.7267   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    1.1160    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    2.9690    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.9024   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.1472   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.6533    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
M  END


  Mrv1652304062014032D          

 16 15  0  0  0  0            999 V2000
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028983

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)C(=O)NC(C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)

> <INCHI_KEY>
KAKJTZWHIUWTTD-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O4S

> <MOLECULAR_WEIGHT>
250.315

> <EXACT_MASS>
250.098727764

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.569959366067508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.3585509810684546

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.847095546917892

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6694545118026247

> <JCHEM_PKA_STRONGEST_BASIC>
8.415745298145735

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
60.84590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028983
     RDKit          3D
Methionyl-Threonine
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.1889    2.0379   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.8397   -0.0856 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -0.8202   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.0323   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.8732    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -1.7850    1.9127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.0280    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -1.8666    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.2309    0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.4084    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.7894   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.9019   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -1.0326   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.8599    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.0198    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.6763    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    1.8158   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    3.0889   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.9131   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -0.9746   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.5554   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.0365   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.3100   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.1614    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.3944    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -2.7043    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.4580   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.1883    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -1.7267   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    1.1160    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    2.9690    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.9024   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.1472   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.6533    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      11.383  -8.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.367 -10.743   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.326  -8.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       1.302  -5.504   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028983
HETATM    1  C1  UNL     1       3.189   2.038  -1.202  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.960   0.840  -0.086  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.474  -0.820  -0.614  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.987  -1.032  -0.423  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.596  -0.873   1.033  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.241  -1.785   1.913  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.124  -1.028   1.152  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.348  -1.867   1.954  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.756  -0.231   0.363  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.169  -0.408   0.505  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.757  -0.789  -0.795  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.015  -0.902  -1.793  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.111  -1.033  -0.971  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.867   0.860   0.956  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.599   2.020   0.046  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.219   0.676   1.088  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.086   1.816  -1.213  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.379   3.089  -0.872  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.563   1.913  -2.227  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.676  -0.975  -1.699  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.076  -1.555  -0.064  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.693  -2.036  -0.761  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.442  -0.310  -1.031  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.831   0.161   1.396  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.911  -1.394   2.578  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.469  -2.704   1.516  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.318   0.458  -0.295  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.367  -1.188   1.261  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.530  -1.727  -0.345  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.440   1.116   1.957  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.485   2.969   0.617  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.724   1.902  -0.603  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.488   2.147  -0.610  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.501   0.653   2.048  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   14   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   16   30
CONECT   15   31   32   33
CONECT   16   34
END

HMDB0028983
     RDKit          3D
Methionyl-Threonine
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.1889    2.0379   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.8397   -0.0856 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -0.8202   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.0323   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.8732    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -1.7850    1.9127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.0280    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -1.8666    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.2309    0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.4084    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.7894   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.9019   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -1.0326   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.8599    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.0198    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.6763    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    1.8158   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    3.0889   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.9131   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -0.9746   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.5554   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.0365   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.3100   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.1614    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.3944    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -2.7043    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.4580   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.1883    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -1.7267   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    1.1160    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    2.9690    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.9024   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.1472   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.6533    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Methionyl-L-threonine	HMDB
m-T Dipeptide	HMDB
Met-THR	HMDB
Methionine threonine dipeptide	HMDB
Methionine-threonine dipeptide	HMDB
Methionylthreonine	HMDB
MT Dipeptide	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-hydroxybutanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-hydroxybutanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-hydroxybutanoic acid	HMDB

Chemical Formula

C₉H₁₈N₂O₄S

Average Molecular Weight

250.315

Monoisotopic Molecular Weight

250.098727764

IUPAC Name

2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid

Traditional Name

2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(=O)NC(C(C)O)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)

InChI Key

KAKJTZWHIUWTTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty acyl
Fatty acid
Fatty amide
Hydroxy acid
N-acyl-amine
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Monocarboxylic acid or derivatives
Thioether
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 25037050)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.36	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	17.1 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	8.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.85 m³·mol⁻¹	ChemAxon
Polarizability	25.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.555	31661259
DarkChem	[M-H]-	153.017	31661259
DeepCCS	[M+H]+	156.374	30932474
DeepCCS	[M-H]-	152.741	30932474
DeepCCS	[M-2H]-	189.181	30932474
DeepCCS	[M+Na]+	165.093	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	156.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Threonine	CSCCC(N)C(=O)NC(C(C)O)C(O)=O	3337.9	Standard polar	33892256
Methionyl-Threonine	CSCCC(N)C(=O)NC(C(C)O)C(O)=O	2002.1	Standard non polar	33892256
Methionyl-Threonine	CSCCC(N)C(=O)NC(C(C)O)C(O)=O	2211.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Threonine,1TMS,isomer #1	CSCCC(N)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	2122.2	Semi standard non polar	33892256
Methionyl-Threonine,1TMS,isomer #2	CSCCC(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	2118.3	Semi standard non polar	33892256
Methionyl-Threonine,1TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	2156.4	Semi standard non polar	33892256
Methionyl-Threonine,1TMS,isomer #4	CSCCC(N)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	2114.4	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #1	CSCCC(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	2151.7	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	2186.3	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #3	CSCCC(N)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	2152.7	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	2179.5	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #5	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	2106.3	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #6	CSCCC(C(=O)NC(C(=O)O)C(C)O)N([Si](C)(C)C)[Si](C)(C)C	2301.9	Semi standard non polar	33892256
Methionyl-Threonine,2TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	2192.8	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	2197.8	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	2173.8	Standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2162.7	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2196.6	Standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2335.8	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2249.5	Standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	2237.4	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	2211.3	Standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #5	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N([Si](C)(C)C)[Si](C)(C)C	2312.6	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #5	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N([Si](C)(C)C)[Si](C)(C)C	2229.9	Standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	2177.9	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	2204.5	Standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #7	CSCCC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2318.2	Semi standard non polar	33892256
Methionyl-Threonine,3TMS,isomer #7	CSCCC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2267.4	Standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2313.2	Semi standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2307.0	Standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2218.4	Semi standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2266.6	Standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2379.3	Semi standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2340.7	Standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #4	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2324.9	Semi standard non polar	33892256
Methionyl-Threonine,4TMS,isomer #4	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2341.3	Standard non polar	33892256
Methionyl-Threonine,5TMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2373.8	Semi standard non polar	33892256
Methionyl-Threonine,5TMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2398.9	Standard non polar	33892256
Methionyl-Threonine,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	2366.1	Semi standard non polar	33892256
Methionyl-Threonine,1TBDMS,isomer #2	CSCCC(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O	2377.9	Semi standard non polar	33892256
Methionyl-Threonine,1TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	2408.0	Semi standard non polar	33892256
Methionyl-Threonine,1TBDMS,isomer #4	CSCCC(N)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	2342.8	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #1	CSCCC(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2610.4	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	2650.8	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #3	CSCCC(N)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2622.6	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O	2659.5	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #5	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2593.6	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #6	CSCCC(C(=O)NC(C(=O)O)C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.9	Semi standard non polar	33892256
Methionyl-Threonine,2TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	2651.4	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2858.8	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2757.1	Standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.1	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2791.0	Standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.3	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2812.0	Standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.7	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2777.5	Standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #5	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.6	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #5	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.3	Standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2877.2	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2785.8	Standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #7	CSCCC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.2	Semi standard non polar	33892256
Methionyl-Threonine,3TBDMS,isomer #7	CSCCC(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2811.0	Standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.9	Semi standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3014.6	Standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.7	Semi standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.7	Standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.8	Semi standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.7	Standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #4	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.1	Semi standard non polar	33892256
Methionyl-Threonine,4TBDMS,isomer #4	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.6	Standard non polar	33892256
Methionyl-Threonine,5TBDMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3460.1	Semi standard non polar	33892256
Methionyl-Threonine,5TBDMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7p-9320000000-d1d28a932bc175d2d3c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Threonine GC-MS (2 TMS) - 70eV, Positive	splash10-0097-9302000000-f82e3319135bd13a4a5e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 10V, Positive-QTOF	splash10-0f89-0490000000-74bff564597f6fec04be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 20V, Positive-QTOF	splash10-0udr-5930000000-74ab442a3e375c0212e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 40V, Positive-QTOF	splash10-0zfu-9300000000-d76edcac6d59971e4817	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 10V, Negative-QTOF	splash10-0002-4290000000-feaafc8f39aae81dd72e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 20V, Negative-QTOF	splash10-0002-9430000000-2f20fc00505f05a60379	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 40V, Negative-QTOF	splash10-0002-9100000000-42d18235d24cba46d727	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 10V, Positive-QTOF	splash10-0udi-0390000000-1957ae25c8ca33ae72ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 20V, Positive-QTOF	splash10-0zfr-5920000000-486b23fd951fcf3b05f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 40V, Positive-QTOF	splash10-0r09-9200000000-b5b1169d36e401d03963	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 10V, Negative-QTOF	splash10-000t-0190000000-7674abb2a3af9069d72c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 20V, Negative-QTOF	splash10-0002-9670000000-c7bb74b492f15b93b3ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Threonine 40V, Negative-QTOF	splash10-0002-9000000000-ae4cdd0277ba04e9811d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112003

KNApSAcK ID

Not Available

Chemspider ID

16568353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218230

PDB ID

Not Available

ChEBI ID

174294

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Methionyl-Threonine (HMDB0028983)

MOL for HMDB0028983 (Methionyl-Threonine)

3D MOL for HMDB0028983 (Methionyl-Threonine)

3D SDF for HMDB0028983 (Methionyl-Threonine)

3D-SDF for HMDB0028983 (Methionyl-Threonine)

PDB for HMDB0028983 (Methionyl-Threonine)

3D PDB for HMDB0028983 (Methionyl-Threonine)

SMILES for HMDB0028983 (Methionyl-Threonine)

INCHI for HMDB0028983 (Methionyl-Threonine)

Structure for HMDB0028983 (Methionyl-Threonine)

3D Structure for HMDB0028983 (Methionyl-Threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra