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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:35 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029072

Secondary Accession Numbers

HMDB29072

Metabolite Identification

Common Name

Threonyltryptophan

Description

Threonyltryptophan is a dipeptide composed of threonine and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029072
     RDKit          3D
Threonyltryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.3827    2.1987   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.9566   -1.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2812    2.7773   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.5014   -1.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0657    0.1609    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.2302   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.4808   -2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.3021   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -0.5840   -0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7657    0.3934    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.3281    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.0817   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.6955    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.2574    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393   -0.9486    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.8751    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.1404    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.4463    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5012    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.9941   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.7903    0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.5349   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    2.1616   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    3.2502   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068    1.4773   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    2.2396   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    2.5954    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.1266   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.8498    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.6176    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.5045    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2752   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.3255    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.4540    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.8289   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.0658   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -0.7531    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -2.4212    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -2.8766    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.6440    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -2.9950   -1.3217 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 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
  9 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  6
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  6
 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


  Mrv1652304062014162D          

 22 23  0  0  0  0            999 V2000
10000.516910000.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.232210001.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.945010000.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.657810001.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.370410000.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.657810001.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.805110001.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.091310000.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.379610001.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0913 9999.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.805110001.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5169 9999.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9450 9999.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6596 9999.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7459 9998.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5528 9998.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9653 9999.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.4133 9999.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1937 9998.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4484 9997.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2556 9997.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8078 9997.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 19  2  0  0  0  0
 22 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029072

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1

> <INCHI_KEY>
KAFKKRJQHOECGW-JCOFBHIZSA-N

> <FORMULA>
C15H19N3O4

> <MOLECULAR_WEIGHT>
305.334

> <EXACT_MASS>
305.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.510142067075353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.25438824477311

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472088202691715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783334237909041

> <JCHEM_PKA_STRONGEST_BASIC>
7.922179039227511

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
79.46270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029072
     RDKit          3D
Threonyltryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.3827    2.1987   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.9566   -1.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2812    2.7773   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.5014   -1.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0657    0.1609    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.2302   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.4808   -2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.3021   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -0.5840   -0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7657    0.3934    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.3281    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.0817   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.6955    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.2574    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393   -0.9486    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.8751    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.1404    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.4463    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5012    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.9941   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.7903    0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.5349   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    2.1616   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    3.2502   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068    1.4773   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    2.2396   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    2.5954    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.1266   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.8498    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.6176    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.5045    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2752   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.3255    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.4540    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.8289   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.0658   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -0.7531    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -2.4212    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -2.8766    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.6440    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -2.9950   -1.3217 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 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
  9 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  6
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  6
 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    8667.6328667.954   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8668.9678668.721   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8670.2978667.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.6288668.721   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8672.9588667.954   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8671.6288670.257   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8666.3038668.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.9708667.954   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.6428668.721   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8664.9708666.418   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8666.3038670.257   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8667.6328666.418   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8670.2978666.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8671.6318665.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.7928664.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8673.2998663.796   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8674.0698665.130   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8673.0388666.274   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8670.7628662.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.2378661.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.7448661.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8673.7758662.331   0.000  0.00  0.00           C+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   22   17                                                  
CONECT   17   16   18                                                       
CONECT   18   14   17                                                       
CONECT   19   20   15                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0029072
HETATM    1  C1  UNL     1      -5.383   2.199  -1.591  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.891   1.957  -1.582  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.281   2.777  -0.649  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.580   0.501  -1.281  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.066   0.161   0.034  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.135   0.230  -1.434  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.586   0.481  -2.528  1.00  0.00           O  
HETATM    8  N2  UNL     1      -1.385  -0.302  -0.367  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.063  -0.584  -0.491  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.766   0.393   0.377  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.215   0.328   0.466  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.104   1.082  -0.303  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.327   0.695   0.073  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.283  -0.257   1.033  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.239  -0.949   1.735  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.911  -1.875   2.690  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.587  -2.140   2.974  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.637  -1.446   2.268  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.943  -0.501   1.294  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.313  -1.994  -0.292  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.614  -2.790   0.047  1.00  0.00           O  
HETATM   22  O4  UNL     1       1.572  -2.535  -0.466  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.769   2.162  -0.546  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.529   3.250  -1.953  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.907   1.477  -2.247  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.509   2.240  -2.576  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.560   2.595   0.283  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.111  -0.127  -2.028  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.236  -0.850   0.158  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.552   0.618   0.795  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.854  -0.505   0.534  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.303  -0.275  -1.561  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.328   0.325   1.417  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.506   1.454   0.079  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.876   1.829  -1.053  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.245   1.066  -0.311  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.274  -0.753   1.526  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.671  -2.421   3.244  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.365  -2.877   3.733  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.601  -1.644   2.480  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.818  -2.995  -1.322  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27
CONECT    4    5    6   28
CONECT    5   29   30
CONECT    6    7    7    8
CONECT    8    9   31
CONECT    9   10   20   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

HMDB0029072
     RDKit          3D
Threonyltryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.3827    2.1987   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.9566   -1.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2812    2.7773   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.5014   -1.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0657    0.1609    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.2302   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.4808   -2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.3021   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -0.5840   -0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7657    0.3934    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.3281    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.0817   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.6955    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.2574    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393   -0.9486    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.8751    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.1404    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.4463    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5012    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.9941   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.7903    0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.5349   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    2.1616   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    3.2502   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068    1.4773   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    2.2396   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    2.5954    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.1266   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.8498    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.6176    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.5045    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2752   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.3255    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.4540    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.8289   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.0658   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -0.7531    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -2.4212    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -2.8766    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.6440    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -2.9950   -1.3217 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 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
  9 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  6
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  6
 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-THR-L-TRP	ChEBI
T-W	ChEBI
TW	ChEBI
L-Threoninyl-L-tryptophan	HMDB
L-Threonyl-L-tryptophan	HMDB
N-L-Threoninyl-L-tryptophan	HMDB
N-L-Threonyl-L-tryptophan	HMDB
N-Threoninyltryptophan	HMDB
N-Threonyltryptophan	HMDB
T-W Dipeptide	HMDB
TW Dipeptide	HMDB
THR-TRP	HMDB
Threonine tryptophan dipeptide	HMDB
Threonine-tryptophan dipeptide	HMDB
Threoninyl-tryptophan	HMDB
Threoninyltryptophan	HMDB
Threonyl-tryptophan	HMDB
Threonyltryptophan	HMDB

Chemical Formula

C₁₅H₁₉N₃O₄

Average Molecular Weight

305.334

Monoisotopic Molecular Weight

305.137556104

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

186761-42-2

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dipeptide (CHEBI:73666 )

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	-2.26	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	7.92	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	30.51 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
DeepCCS	[M-2H]-	204.081	30932474
DeepCCS	[M+Na]+	179.309	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonyltryptophan	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	4206.7	Standard polar	33892256
Threonyltryptophan	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	2549.6	Standard non polar	33892256
Threonyltryptophan	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	3095.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonyltryptophan,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2901.7	Semi standard non polar	33892256
Threonyltryptophan,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2858.5	Semi standard non polar	33892256
Threonyltryptophan,1TMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2889.1	Semi standard non polar	33892256
Threonyltryptophan,1TMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2879.6	Semi standard non polar	33892256
Threonyltryptophan,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2876.4	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2873.4	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2867.5	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2842.0	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2869.1	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2888.7	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2884.0	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2864.9	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #6	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2841.0	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2838.8	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3001.2	Semi standard non polar	33892256
Threonyltryptophan,2TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2883.4	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2894.5	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2854.6	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2860.3	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2811.7	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2831.9	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.9	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2979.5	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2996.2	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #13	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2993.9	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #13	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2957.8	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #14	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2866.8	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #14	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2895.4	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2877.7	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2882.6	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2881.6	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2775.4	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2996.5	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2987.1	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2898.8	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2918.2	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2885.3	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2863.3	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2868.8	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2884.2	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2946.1	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2943.8	Standard non polar	33892256
Threonyltryptophan,3TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2871.0	Semi standard non polar	33892256
Threonyltryptophan,3TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2870.2	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3025.3	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2980.0	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2877.1	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2889.1	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3001.8	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3028.5	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2930.6	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2922.7	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2919.4	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2846.1	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2871.5	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2897.5	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3038.0	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3042.0	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3045.9	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2974.5	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2909.3	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2923.0	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2987.7	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3016.5	Standard non polar	33892256
Threonyltryptophan,4TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2979.5	Semi standard non polar	33892256
Threonyltryptophan,4TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2953.3	Standard non polar	33892256
Threonyltryptophan,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3091.8	Semi standard non polar	33892256
Threonyltryptophan,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3050.2	Standard non polar	33892256
Threonyltryptophan,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3069.7	Semi standard non polar	33892256
Threonyltryptophan,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2967.4	Standard non polar	33892256
Threonyltryptophan,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2937.2	Semi standard non polar	33892256
Threonyltryptophan,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2922.0	Standard non polar	33892256
Threonyltryptophan,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3081.2	Semi standard non polar	33892256
Threonyltryptophan,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3046.1	Standard non polar	33892256
Threonyltryptophan,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3026.2	Semi standard non polar	33892256
Threonyltryptophan,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3039.2	Standard non polar	33892256
Threonyltryptophan,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3132.7	Semi standard non polar	33892256
Threonyltryptophan,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3050.7	Standard non polar	33892256
Threonyltryptophan,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3182.7	Semi standard non polar	33892256
Threonyltryptophan,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3144.4	Semi standard non polar	33892256
Threonyltryptophan,1TBDMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3135.5	Semi standard non polar	33892256
Threonyltryptophan,1TBDMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3170.6	Semi standard non polar	33892256
Threonyltryptophan,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3122.4	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3432.4	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3332.4	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3342.9	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3381.6	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3429.3	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3375.0	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3373.6	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #6	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.9	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3323.7	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.3	Semi standard non polar	33892256
Threonyltryptophan,2TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3389.7	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3579.4	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3477.4	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3489.1	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3400.0	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3489.7	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.0	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.4	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3556.3	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #13	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3701.7	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #13	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3480.8	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #14	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3532.7	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #14	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3447.2	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3640.9	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.2	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3547.4	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3360.1	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.9	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.7	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3622.1	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3516.1	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3516.7	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3431.3	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3551.6	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3426.1	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3705.4	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3518.9	Standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.5	Semi standard non polar	33892256
Threonyltryptophan,3TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3487.9	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3930.0	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3697.5	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3674.6	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.5	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.2	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.0	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3791.5	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.8	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3651.9	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3551.9	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.3	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.4	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.9	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.2	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3901.0	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3632.4	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3710.6	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3606.8	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.2	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.8	Standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.7	Semi standard non polar	33892256
Threonyltryptophan,4TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3638.0	Standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4141.1	Semi standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3906.0	Standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4026.5	Semi standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.1	Standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.4	Semi standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3765.7	Standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4084.9	Semi standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3832.4	Standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4029.2	Semi standard non polar	33892256
Threonyltryptophan,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonyltryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonyltryptophan 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 - Threonyltryptophan 10V, Positive-QTOF	splash10-052r-1952000000-44b2233c3e8e8953bd25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltryptophan 20V, Positive-QTOF	splash10-052r-1900000000-c8465bcd7c1299cc09f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltryptophan 40V, Positive-QTOF	splash10-0a4i-5900000000-a822f8a4904060eb07f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltryptophan 10V, Negative-QTOF	splash10-0udi-1369000000-2fb0f70d08282d6256b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltryptophan 20V, Negative-QTOF	splash10-0g59-7890000000-6f011760a8d95094c513	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltryptophan 40V, Negative-QTOF	splash10-014i-1900000000-d386530f85c0cedd565c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB112078

KNApSAcK ID

Not Available

Chemspider ID

29368070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71728368

PDB ID

Not Available

ChEBI ID

73666

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 Threonyltryptophan (HMDB0029072)

MOL for HMDB0029072 (Threonyltryptophan)

3D MOL for HMDB0029072 (Threonyltryptophan)

3D SDF for HMDB0029072 (Threonyltryptophan)

3D-SDF for HMDB0029072 (Threonyltryptophan)

PDB for HMDB0029072 (Threonyltryptophan)

3D PDB for HMDB0029072 (Threonyltryptophan)

SMILES for HMDB0029072 (Threonyltryptophan)

INCHI for HMDB0029072 (Threonyltryptophan)

Structure for HMDB0029072 (Threonyltryptophan)

3D Structure for HMDB0029072 (Threonyltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra