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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:40 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0029093

Secondary Accession Numbers

HMDB29093

Metabolite Identification

Common Name

Tryptophyl-Threonine

Description

Tryptophyl-Threonine is a dipeptide composed of tryptophan 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

HMDB0029093
     RDKit          3D
Tryptophyl-Threonine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.7048   -1.3597   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -1.2856    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.4013    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0341    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.0491    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.1392    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.2075    2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1514    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.0600   -1.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.9859    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.0917   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.0162   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    1.7861   -1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.7477   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.1052   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.9699    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.4143    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.7629    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    0.3084    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.1980    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    2.0431   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    1.4652    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.5243   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764   -0.4693   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -2.2502   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -1.2475    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -2.4994    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.0902    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    0.0111   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.1434    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.3197   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.8213   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.8352    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.9093    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.8167   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    2.3292   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    0.4377   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -1.4911    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612   -2.2562    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -1.0861    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    2.3045    0.6499 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19 11  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
M  END


  Mrv1652304062014192D          

 22 23  0  0  0  0            999 V2000
    1.3279    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -1.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361   -3.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.7081    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  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029093

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O4/c1-8(19)13(15(21)22)18-14(20)11(16)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7-8,11,13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)

> <INCHI_KEY>
YBRHKUNWEYBZGT-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O4

> <MOLECULAR_WEIGHT>
305.3291

> <EXACT_MASS>
305.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.268856292552236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.2554084766290976

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.918879490670168

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6224161313063648

> <JCHEM_PKA_STRONGEST_BASIC>
7.959138777437517

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
79.4627

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029093
     RDKit          3D
Tryptophyl-Threonine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.7048   -1.3597   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -1.2856    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.4013    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0341    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.0491    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.1392    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.2075    2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1514    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.0600   -1.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.9859    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.0917   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.0162   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    1.7861   -1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.7477   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.1052   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.9699    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.4143    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.7629    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    0.3084    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.1980    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    2.0431   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    1.4652    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.5243   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764   -0.4693   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -2.2502   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -1.2475    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -2.4994    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.0902    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    0.0111   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.1434    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.3197   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.8213   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.8352    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.9093    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.8167   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    2.3292   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    0.4377   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -1.4911    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612   -2.2562    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -1.0861    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    2.3045    0.6499 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19 11  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  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       2.479   0.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.939   0.813   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.169   2.146   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.169  -0.521   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.371  -0.521   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.141  -1.855   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.371  -3.188   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.681  -1.855   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.451  -0.521   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.451  -3.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.991  -3.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.896  -1.942   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -8.361  -2.418   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -8.361  -3.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.896  -4.434   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.576  -5.941   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.721  -6.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.185  -6.495   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.505  -4.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.939  -1.855   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.479  -1.855   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.169  -3.188   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
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   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0029093
HETATM    1  C1  UNL     1      -4.705  -1.360  -1.108  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.389  -1.286   0.374  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.689  -2.401   0.775  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.597  -0.034   0.712  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.305  -0.049   0.032  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.098  -0.139   0.761  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.146  -0.208   2.007  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.195  -0.151   0.049  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.036  -0.060  -1.359  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.023   0.986   0.590  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.360   1.092  -0.043  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.752   2.016  -0.988  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.047   1.786  -1.317  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.519   0.748  -0.625  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.737   0.105  -0.572  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.882  -0.970   0.283  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.852  -1.414   1.077  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.645  -0.763   1.013  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.471   0.308   0.173  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.290   1.198   0.296  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.799   2.043  -0.503  1.00  0.00           O  
HETATM   22  O4  UNL     1      -5.546   1.465   0.796  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.778  -1.524  -1.678  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.276  -0.469  -1.428  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.352  -2.250  -1.261  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.327  -1.248   0.961  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.809  -2.499   0.324  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.416  -0.090   1.814  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.347   0.011  -1.012  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.674  -1.143   0.296  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.786  -0.320  -1.949  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.467   0.821  -1.659  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.094   0.835   1.695  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.425   1.909   0.460  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.181   2.817  -1.438  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.612   2.329  -2.008  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.551   0.438  -1.185  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.837  -1.491   0.338  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.961  -2.256   1.749  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.836  -1.086   1.615  1.00  0.00           H  
HETATM   41  H19 UNL     1      -6.071   2.304   0.650  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27
CONECT    4    5   20   28
CONECT    5    6   29
CONECT    6    7    7    8
CONECT    8    9   10   30
CONECT    9   31   32
CONECT   10   11   33   34
CONECT   11   12   12   19
CONECT   12   13   35
CONECT   13   14   36
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   20   21   21   22
CONECT   22   41
END

HMDB0029093
     RDKit          3D
Tryptophyl-Threonine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.7048   -1.3597   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -1.2856    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.4013    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0341    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.0491    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.1392    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.2075    2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1514    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.0600   -1.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.9859    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.0917   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.0162   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    1.7861   -1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.7477   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.1052   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.9699    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.4143    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.7629    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    0.3084    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.1980    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    2.0431   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    1.4652    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.5243   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764   -0.4693   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -2.2502   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -1.2475    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -2.4994    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.0902    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    0.0111   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.1434    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.3197   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.8213   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.8352    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.9093    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.8167   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    2.3292   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    0.4377   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -1.4911    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612   -2.2562    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -1.0861    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    2.3045    0.6499 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19 11  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-threonine	HMDB
TRP-THR	HMDB
Tryptophan threonine dipeptide	HMDB
Tryptophan-threonine dipeptide	HMDB
Tryptophylthreonine	HMDB
W-T Dipeptide	HMDB
WT Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-hydroxybutanoate	HMDB

Chemical Formula

C₁₅H₁₉N₃O₄

Average Molecular Weight

305.3291

Monoisotopic Molecular Weight

305.137556111

IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid

Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C15H19N3O4/c1-8(19)13(15(21)22)18-14(20)11(16)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7-8,11,13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)

InChI Key

YBRHKUNWEYBZGT-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Beta-hydroxy acid
Aralkylamine
Fatty amide
Hydroxy acid
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organic oxide
Organic nitrogen compound
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	-2.25	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.46 m³·mol⁻¹	ChemAxon
Polarizability	31.27 Å³	ChemAxon
Number of Rings	2	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]+	172.96	31661259
DarkChem	[M-H]-	168.997	31661259
DeepCCS	[M+H]+	168.752	30932474
DeepCCS	[M-H]-	166.394	30932474
DeepCCS	[M-2H]-	199.28	30932474
DeepCCS	[M+Na]+	174.845	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.8	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	172.1	32859911
AllCCS	[M+Na-2H]-	172.2	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Threonine	CC(O)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	4260.1	Standard polar	33892256
Tryptophyl-Threonine	CC(O)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	2479.2	Standard non polar	33892256
Tryptophyl-Threonine	CC(O)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	3093.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	2913.4	Semi standard non polar	33892256
Tryptophyl-Threonine,1TMS,isomer #2	CC(O)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2869.4	Semi standard non polar	33892256
Tryptophyl-Threonine,1TMS,isomer #3	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2942.3	Semi standard non polar	33892256
Tryptophyl-Threonine,1TMS,isomer #4	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2918.4	Semi standard non polar	33892256
Tryptophyl-Threonine,1TMS,isomer #5	CC(O)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2927.3	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2848.4	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #10	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3054.6	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2864.6	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2875.7	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2903.8	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2880.6	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #5	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2848.1	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #6	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2846.1	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #7	CC(O)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2842.8	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #8	CC(O)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2907.4	Semi standard non polar	33892256
Tryptophyl-Threonine,2TMS,isomer #9	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2916.7	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2854.5	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2778.9	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #10	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2970.4	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #10	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2854.9	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2806.2	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2774.3	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2875.8	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2838.0	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #13	CC(O)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3005.5	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #13	CC(O)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2918.7	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #14	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3031.1	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #14	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2888.3	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2867.6	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2770.1	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2826.3	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2720.5	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2908.7	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2824.0	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2871.6	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2800.2	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2991.3	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2878.7	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2869.0	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2772.9	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2862.9	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2824.1	Standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #9	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2845.6	Semi standard non polar	33892256
Tryptophyl-Threonine,3TMS,isomer #9	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2769.4	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2922.8	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2880.2	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #10	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2987.3	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #10	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2914.5	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3035.6	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2974.0	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2855.5	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2815.5	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2984.0	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2914.1	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2852.0	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2812.2	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2909.4	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2877.6	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3041.2	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2963.3	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3030.9	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2930.2	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2852.9	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2869.9	Standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2990.0	Semi standard non polar	33892256
Tryptophyl-Threonine,4TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2959.2	Standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2919.8	Semi standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2915.7	Standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3077.4	Semi standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3020.3	Standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3015.0	Semi standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2955.3	Standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3090.2	Semi standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3017.0	Standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3023.9	Semi standard non polar	33892256
Tryptophyl-Threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3013.6	Standard non polar	33892256
Tryptophyl-Threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3112.7	Semi standard non polar	33892256
Tryptophyl-Threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3055.3	Standard non polar	33892256
Tryptophyl-Threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3219.9	Semi standard non polar	33892256
Tryptophyl-Threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3184.4	Semi standard non polar	33892256
Tryptophyl-Threonine,1TBDMS,isomer #3	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3179.7	Semi standard non polar	33892256
Tryptophyl-Threonine,1TBDMS,isomer #4	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3201.7	Semi standard non polar	33892256
Tryptophyl-Threonine,1TBDMS,isomer #5	CC(O)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3197.1	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3380.9	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #10	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3557.4	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3394.9	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3395.2	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3448.7	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3395.6	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #5	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3374.9	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #6	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3382.6	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #7	CC(O)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3362.6	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #8	CC(O)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3420.4	Semi standard non polar	33892256
Tryptophyl-Threonine,2TBDMS,isomer #9	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3379.0	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3540.6	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3389.6	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #10	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3740.4	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #10	CC(O)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3425.4	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3502.0	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3307.3	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3585.2	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.6	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #13	CC(O)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3747.1	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #13	CC(O)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.3	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #14	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3749.3	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #14	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3415.1	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,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=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3614.4	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,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=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3350.4	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3493.4	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3299.1	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3638.4	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.8	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3543.9	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3367.0	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3784.0	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3447.7	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3596.3	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3304.1	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3564.9	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.1	Standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #9	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3499.0	Semi standard non polar	33892256
Tryptophyl-Threonine,3TBDMS,isomer #9	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3346.9	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,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=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3762.5	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,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=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3633.6	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #10	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3852.9	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #10	CC(O)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3588.0	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3913.6	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.4	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3618.6	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3531.7	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3906.6	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3631.1	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,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(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3678.6	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,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(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3511.3	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3722.8	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3569.0	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3980.5	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.5	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3928.2	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3602.1	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3650.8	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.3	Standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3910.1	Semi standard non polar	33892256
Tryptophyl-Threonine,4TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.6	Standard non polar	33892256
Tryptophyl-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=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3825.3	Semi standard non polar	33892256
Tryptophyl-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=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3768.2	Standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,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(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4119.1	Semi standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,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(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.4	Standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4019.0	Semi standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3772.2	Standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4120.4	Semi standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.1	Standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.7	Semi standard non polar	33892256
Tryptophyl-Threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3817.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-4920000000-905d11935ece25bc0d44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Threonine GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6192200000-9e74df8224ba093dcfec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-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 - Tryptophyl-Threonine 10V, Positive-QTOF	splash10-052r-0492000000-27baebda80a59b4f018c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 20V, Positive-QTOF	splash10-0kg6-1920000000-c26cc667b14f43620c3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 40V, Positive-QTOF	splash10-053u-1900000000-1a6e8328a6a73313752b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 10V, Negative-QTOF	splash10-0w29-0094000000-1c4d4ab41aa04c5d6d70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 20V, Negative-QTOF	splash10-0w2l-1290000000-74f501226459ddaef25d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 40V, Negative-QTOF	splash10-0fk9-6910000000-1abb8d2d513cace7c296	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 10V, Negative-QTOF	splash10-0udi-0269000000-d8712fb89cc18c7c7901	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 20V, Negative-QTOF	splash10-0006-2490000000-b7a30777a1602e2138e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 40V, Negative-QTOF	splash10-014l-7900000000-5507f8be12f5486cd224	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 10V, Positive-QTOF	splash10-0080-0970000000-c25ffccfba519cd588f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 20V, Positive-QTOF	splash10-000x-0900000000-f6539d82700941ffcdca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Threonine 40V, Positive-QTOF	splash10-0006-2900000000-df20dcb2cf6aef502e67	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112097

KNApSAcK ID

Not Available

Chemspider ID

15898996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17773480

PDB ID

Not Available

ChEBI ID

174925

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 Tryptophyl-Threonine (HMDB0029093)

MOL for HMDB0029093 (Tryptophyl-Threonine)

3D MOL for HMDB0029093 (Tryptophyl-Threonine)

3D SDF for HMDB0029093 (Tryptophyl-Threonine)

3D-SDF for HMDB0029093 (Tryptophyl-Threonine)

PDB for HMDB0029093 (Tryptophyl-Threonine)

3D PDB for HMDB0029093 (Tryptophyl-Threonine)

SMILES for HMDB0029093 (Tryptophyl-Threonine)

INCHI for HMDB0029093 (Tryptophyl-Threonine)

Structure for HMDB0029093 (Tryptophyl-Threonine)

3D Structure for HMDB0029093 (Tryptophyl-Threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra