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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:45 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0029115

Secondary Accession Numbers

HMDB29115

Metabolite Identification

Common Name

Tyrosyl-Threonine

Description

Tyrosyl-Threonine is a dipeptide composed of tyrosine 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

HMDB0029115
     RDKit          3D
Tyrosyl-Threonine
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.0728    1.8510    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.3503    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -0.0661    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.2668   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1386   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.3159    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.1906    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    0.2339    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    1.2325   -0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.9423    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.4596    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -0.4775    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.0356    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.4238    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    0.8717    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.4571   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.0079   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.7535   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -2.4206   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.4569   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.1351   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    2.3807    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    2.2012    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.0874    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -0.9265    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.0216   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9000   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.6553    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.8846   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.1539   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -1.7117    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.3759   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.8407    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -0.0631    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.1751   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    0.8282   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.0113   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -2.6979   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END

  Mrv1652304062014232D          

 20 20  0  0  0  0            999 V2000
    4.7289   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.3645    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029115

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)

> <INCHI_KEY>
MFEVVAXTBZELLL-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.2924

> <EXACT_MASS>
282.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.326828679701265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.6582339320130046

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518304276112358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4522163299417983

> <JCHEM_PKA_STRONGEST_BASIC>
8.020580078501448

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
70.3571

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029115
     RDKit          3D
Tyrosyl-Threonine
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.0728    1.8510    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.3503    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -0.0661    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.2668   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1386   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.3159    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.1906    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    0.2339    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    1.2325   -0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.9423    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.4596    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -0.4775    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.0356    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.4238    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    0.8717    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.4571   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.0079   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.7535   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -2.4206   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.4569   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.1351   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    2.3807    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    2.2012    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.0874    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -0.9265    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.0216   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9000   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.6553    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.8846   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.1539   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -1.7117    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.3759   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.8407    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -0.0631    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.1751   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    0.8282   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.0113   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -2.6979   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  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       8.827  -0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287  -0.413   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.517   0.921   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.517  -1.746   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.977  -1.746   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.207  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.897  -1.746   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.357  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.413  -5.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.953  -5.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.723  -4.414   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.263  -4.414   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.953  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.827  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.517  -4.414   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
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   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0029115
HETATM    1  C1  UNL     1      -4.073   1.851   0.463  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.101   0.350   0.644  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.421  -0.066   0.511  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.196  -0.267  -0.376  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.838   0.139  -0.269  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.850  -0.316   0.610  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.101  -1.191   1.460  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.521   0.234   0.550  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.686   1.232  -0.481  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.444  -0.942   0.203  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.837  -0.460   0.128  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.602  -0.477   1.266  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.897  -0.036   1.228  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.411   0.424   0.032  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.729   0.872   0.002  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.675   0.457  -1.130  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.372   0.008  -1.072  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.276  -1.754  -0.417  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.224  -2.421  -0.426  1.00  0.00           O  
HETATM   20  O5  UNL     1      -4.472  -2.457  -0.449  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.771   2.135  -0.350  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.427   2.381   1.375  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.055   2.201   0.156  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.791   0.087   1.671  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.528  -0.927   0.965  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.551   0.022  -1.428  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.529   0.900  -0.954  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.806   0.655   1.542  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.457   0.885  -1.417  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.283   2.154  -0.231  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.393  -1.712   0.997  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.093  -1.376  -0.757  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.187  -0.841   2.199  1.00  0.00           H  
HETATM   34  H14 UNL     1       5.480  -0.063   2.151  1.00  0.00           H  
HETATM   35  H15 UNL     1       7.428   0.175  -0.210  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.116   0.828  -2.060  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.755   0.011  -1.945  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.968  -2.698  -1.299  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25
CONECT    4    5   18   26
CONECT    5    6   27
CONECT    6    7    7    8
CONECT    8    9   10   28
CONECT    9   29   30
CONECT   10   11   31   32
CONECT   11   12   12   17
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   15   35
CONECT   16   17   17   36
CONECT   17   37
CONECT   18   19   19   20
CONECT   20   38
END

HMDB0029115
     RDKit          3D
Tyrosyl-Threonine
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.0728    1.8510    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.3503    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -0.0661    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.2668   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1386   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.3159    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.1906    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    0.2339    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    1.2325   -0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.9423    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.4596    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -0.4775    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.0356    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.4238    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    0.8717    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.4571   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.0079   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.7535   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -2.4206   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.4569   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.1351   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    2.3807    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    2.2012    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.0874    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -0.9265    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.0216   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9000   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.6553    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.8846   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.1539   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -1.7117    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.3759   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.8407    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -0.0631    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.1751   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    0.8282   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.0113   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -2.6979   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-threonine	HMDB
Tyr-THR	HMDB
Tyrosine threonine dipeptide	HMDB
Tyrosine-threonine dipeptide	HMDB
Tyrosylthreonine	HMDB
Y-T dipeptide	HMDB
YT dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-hydroxybutanoate	HMDB

Chemical Formula

C₁₃H₁₈N₂O₅

Average Molecular Weight

282.2924

Monoisotopic Molecular Weight

282.121571696

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoic acid

Traditional Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)

InChI Key

MFEVVAXTBZELLL-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
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Aralkylamine
Benzenoid
Fatty amide
Hydroxy acid
Fatty acyl
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029115)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

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	-2.66	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.47 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.36 m³·mol⁻¹	ChemAxon
Polarizability	28.33 Å³	ChemAxon
Number of Rings	1	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]+	167.649	31661259
DarkChem	[M-H]-	164.848	31661259
DeepCCS	[M+H]+	163.989	30932474
DeepCCS	[M-H]-	161.631	30932474
DeepCCS	[M-2H]-	194.517	30932474
DeepCCS	[M+Na]+	170.082	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.3	32859911
AllCCS	[M+NH4]+	168.5	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	164.8	32859911
AllCCS	[M+Na-2H]-	165.1	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Threonine	CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	4069.3	Standard polar	33892256
Tyrosyl-Threonine	CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2323.6	Standard non polar	33892256
Tyrosyl-Threonine	CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2845.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2600.7	Semi standard non polar	33892256
Tyrosyl-Threonine,1TMS,isomer #2	CC(O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2633.6	Semi standard non polar	33892256
Tyrosyl-Threonine,1TMS,isomer #3	CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2583.1	Semi standard non polar	33892256
Tyrosyl-Threonine,1TMS,isomer #4	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2626.2	Semi standard non polar	33892256
Tyrosyl-Threonine,1TMS,isomer #5	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2595.7	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2585.6	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2613.6	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #11	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2767.8	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2526.2	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2579.9	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2587.0	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #5	CC(O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2570.0	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #6	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2624.5	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2574.7	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #8	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2565.2	Semi standard non polar	33892256
Tyrosyl-Threonine,2TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2503.1	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2556.2	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2616.8	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #11	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2759.3	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2542.2	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #13	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2692.1	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2699.8	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2598.5	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2587.9	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.3	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2491.1	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2605.9	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #7	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2705.8	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #8	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2587.0	Semi standard non polar	33892256
Tyrosyl-Threonine,3TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2559.5	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2599.1	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2519.4	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2742.8	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2671.5	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2668.6	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2709.2	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2593.4	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2519.5	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2641.5	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2580.3	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2741.0	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2624.8	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2562.1	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2611.6	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2659.0	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2657.9	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2732.8	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2723.4	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2593.8	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2561.0	Standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #9	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2718.1	Semi standard non polar	33892256
Tyrosyl-Threonine,4TMS,isomer #9	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2600.3	Standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2635.0	Semi standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2609.0	Standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2731.6	Semi standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2640.4	Standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2791.8	Semi standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2703.2	Standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2718.2	Semi standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2748.2	Standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2736.7	Semi standard non polar	33892256
Tyrosyl-Threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2693.3	Standard non polar	33892256
Tyrosyl-Threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2811.0	Semi standard non polar	33892256
Tyrosyl-Threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2737.5	Standard non polar	33892256
Tyrosyl-Threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2858.7	Semi standard non polar	33892256
Tyrosyl-Threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2901.3	Semi standard non polar	33892256
Tyrosyl-Threonine,1TBDMS,isomer #3	CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2844.1	Semi standard non polar	33892256
Tyrosyl-Threonine,1TBDMS,isomer #4	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2867.6	Semi standard non polar	33892256
Tyrosyl-Threonine,1TBDMS,isomer #5	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2852.6	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3098.3	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.3	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #11	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3177.4	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2990.2	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3035.9	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3056.2	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #5	CC(O)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3102.0	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #6	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3144.7	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3108.5	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #8	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3035.5	Semi standard non polar	33892256
Tyrosyl-Threonine,2TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3007.8	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3286.3	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.0	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #11	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3494.9	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.1	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #13	CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3384.6	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.5	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3338.6	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3339.4	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3190.4	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3181.4	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.1	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3402.8	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #8	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3326.3	Semi standard non polar	33892256
Tyrosyl-Threonine,3TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3305.5	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3487.6	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3244.8	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3702.4	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.0	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.1	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.1	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3523.0	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3249.5	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3565.3	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.6	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3720.9	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3302.2	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.0	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.4	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3580.6	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3340.7	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3631.7	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.7	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3539.2	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.1	Standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #9	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3696.0	Semi standard non polar	33892256
Tyrosyl-Threonine,4TBDMS,isomer #9	CC(O)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3292.1	Standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.4	Semi standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.6	Standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3893.5	Semi standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3486.4	Standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3934.9	Semi standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.2	Standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3784.7	Semi standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.2	Standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3885.9	Semi standard non polar	33892256
Tyrosyl-Threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3541.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-4920000000-a373eca3d8f59f1b6fbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Threonine GC-MS (3 TMS) - 70eV, Positive	splash10-001i-8693400000-556af126b2f3ef7941e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-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 - Tyrosyl-Threonine 10V, Positive-QTOF	splash10-014i-0390000000-8e651b884ce8c13b6703	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 20V, Positive-QTOF	splash10-014r-1930000000-b96bf2fb00124eee27d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 40V, Positive-QTOF	splash10-0a4i-1900000000-37aceeca09b798b8b6ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 10V, Negative-QTOF	splash10-0019-0090000000-77e8c6264194103a458c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 20V, Negative-QTOF	splash10-029i-1590000000-ca69fae92090deb5962d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 40V, Negative-QTOF	splash10-00di-6900000000-a28991fd3d1a796893d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 10V, Positive-QTOF	splash10-000i-0920000000-495506b96db183839fc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 20V, Positive-QTOF	splash10-05n0-0900000000-70813397989972704745	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 40V, Positive-QTOF	splash10-0aba-5900000000-47326f550cace0b44a76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 10V, Negative-QTOF	splash10-001i-0190000000-16ba80172bcc6fd87a45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 20V, Negative-QTOF	splash10-014l-2890000000-a93ba954e5af4817697a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Threonine 40V, Negative-QTOF	splash10-0abc-9500000000-9d33e64fbc80486806bd	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB112118

KNApSAcK ID

Not Available

Chemspider ID

14526369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14522584

PDB ID

Not Available

ChEBI ID

174005

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 Tyrosyl-Threonine (HMDB0029115)

MOL for HMDB0029115 (Tyrosyl-Threonine)

3D MOL for HMDB0029115 (Tyrosyl-Threonine)

3D SDF for HMDB0029115 (Tyrosyl-Threonine)

3D-SDF for HMDB0029115 (Tyrosyl-Threonine)

PDB for HMDB0029115 (Tyrosyl-Threonine)

3D PDB for HMDB0029115 (Tyrosyl-Threonine)

SMILES for HMDB0029115 (Tyrosyl-Threonine)

INCHI for HMDB0029115 (Tyrosyl-Threonine)

Structure for HMDB0029115 (Tyrosyl-Threonine)

3D Structure for HMDB0029115 (Tyrosyl-Threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra