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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 15:37:04 UTC

HMDB ID

HMDB0029092

Secondary Accession Numbers

HMDB29092

Metabolite Identification

Common Name

Tryptophyl-Serine

Description

Tryptophyl-Serine is a dipeptide composed of tryptophan and serine. 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

HMDB0029092
     RDKit          3D
Tryptophyl-Serine
 38 39  0  0  0  0  0  0  0  0999 V2000
    1.1392   -1.6458   -1.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3801   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.9989   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.7246    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.0230    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.5800    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.0034    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    0.5836    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    1.0718   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.0032   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.4222   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -0.0761   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.4329    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.1848    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.1758   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    0.7169    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    1.6455   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.9656   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.1299    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -1.3598    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    0.5644    2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.7029   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.3091   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -2.3732   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -0.1767   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.8825   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.5455    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.6569    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.6372    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464    1.5334    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.3906   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.3480   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.6501   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.3167    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.3643   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.2429    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.6675   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    0.2143    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12  4  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END

  Mrv1652304062014192D          

 21 22  0  0  0  0            999 V2000
   -0.4375   -0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029092

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)

> <INCHI_KEY>
MYVYPSWUSKCCHG-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O4

> <MOLECULAR_WEIGHT>
291.3025

> <EXACT_MASS>
291.121906047

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.650505778843172

> <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-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.672232582917224

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.931291878846615

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5683573967945317

> <JCHEM_PKA_STRONGEST_BASIC>
7.959139942947017

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
75.0439

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029092
     RDKit          3D
Tryptophyl-Serine
 38 39  0  0  0  0  0  0  0  0999 V2000
    1.1392   -1.6458   -1.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3801   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.9989   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.7246    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.0230    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.5800    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.0034    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    0.5836    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    1.0718   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.0032   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.4222   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -0.0761   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.4329    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.1848    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.1758   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    0.7169    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    1.6455   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.9656   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.1299    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -1.3598    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    0.5644    2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.7029   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.3091   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -2.3732   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -0.1767   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.8825   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.5455    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.6569    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.6372    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464    1.5334    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.3906   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.3480   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.6501   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.3167    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.3643   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.2429    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.6675   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    0.2143    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12  4  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0      -0.817  -0.579   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.587   0.754   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.817   2.088   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.127   0.754   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.897  -0.579   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.897   2.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.437   2.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.342   3.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.806   2.858   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.806   1.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.342   0.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.022  -0.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.166  -1.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.631  -1.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.951   0.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.723  -0.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.493  -1.913   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.033  -1.913   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.493   0.754   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.723   2.088   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.033   0.754   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029092
HETATM    1  N1  UNL     1       1.139  -1.646  -1.828  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.436  -1.380  -0.545  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.939  -0.999  -0.913  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.889  -0.725   0.164  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.834  -1.023   1.498  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.969  -0.580   2.051  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.760  -0.003   1.114  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.014   0.584   1.166  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.560   1.072  -0.003  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.918   1.003  -1.213  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.674   0.422  -1.269  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.109  -0.076  -0.094  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.235  -0.433   0.242  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.809   0.185   1.268  1.00  0.00           O  
HETATM   15  N3  UNL     1       2.573  -0.176  -0.135  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.487   0.717   0.548  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.241   1.645  -0.358  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.031   0.966  -1.277  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.470  -0.130   1.337  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.443  -1.360   1.374  1.00  0.00           O  
HETATM   21  O4  UNL     1       5.446   0.564   2.045  1.00  0.00           O  
HETATM   22  H1  UNL     1       1.172  -0.703  -2.297  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.540  -2.309  -2.371  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.403  -2.373  -0.005  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.957  -0.177  -1.699  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.366  -1.882  -1.481  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.029  -1.546   2.045  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.224  -0.657   3.062  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.516   0.637   2.118  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.546   1.533   0.028  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.349   1.391  -2.135  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.128   0.348  -2.205  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.974  -0.650  -0.981  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.896   1.317   1.265  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.544   2.364  -0.825  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.985   2.243   0.260  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.545   0.667  -2.079  1.00  0.00           H  
HETATM   38  H17 UNL     1       6.413   0.214   2.129  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   13   24
CONECT    3    4   25   26
CONECT    4    5    5   12
CONECT    5    6   27
CONECT    6    7   28
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   13   14   14   15
CONECT   15   16   33
CONECT   16   17   19   34
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   20   20   21
CONECT   21   38
END

HMDB0029092
     RDKit          3D
Tryptophyl-Serine
 38 39  0  0  0  0  0  0  0  0999 V2000
    1.1392   -1.6458   -1.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3801   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.9989   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.7246    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.0230    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.5800    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.0034    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    0.5836    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    1.0718   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.0032   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.4222   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -0.0761   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.4329    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.1848    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.1758   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    0.7169    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    1.6455   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.9656   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.1299    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -1.3598    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    0.5644    2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.7029   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.3091   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -2.3732   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -0.1767   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.8825   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.5455    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.6569    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.6372    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464    1.5334    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.3906   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.3480   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.6501   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.3167    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.3643   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.2429    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.6675   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    0.2143    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12  4  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-serine	HMDB
TRP-Ser	HMDB
Tryptophan serine dipeptide	HMDB
Tryptophan-serine dipeptide	HMDB
Tryptophylserine	HMDB
W-S Dipeptide	HMDB
WS Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-hydroxypropanoate	HMDB

Chemical Formula

C₁₄H₁₇N₃O₄

Average Molecular Weight

291.3025

Monoisotopic Molecular Weight

291.121906047

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)

InChI Key

MYVYPSWUSKCCHG-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
Serine or derivatives
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
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Amine
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029092)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.67	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.36 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.57	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	75.04 m³·mol⁻¹	ChemAxon
Polarizability	29.65 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]+	166.534	31661259
DarkChem	[M-H]-	167.762	31661259
DeepCCS	[M+H]+	164.316	30932474
DeepCCS	[M-H]-	161.958	30932474
DeepCCS	[M-2H]-	194.843	30932474
DeepCCS	[M+Na]+	170.409	30932474
AllCCS	[M+H]+	167.1	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	170.1	32859911
AllCCS	[M+Na]+	171.0	32859911
AllCCS	[M-H]-	167.9	32859911
AllCCS	[M+Na-2H]-	167.8	32859911
AllCCS	[M+HCOO]-	167.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Serine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CO)C(O)=O	4147.8	Standard polar	33892256
Tryptophyl-Serine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CO)C(O)=O	2483.2	Standard non polar	33892256
Tryptophyl-Serine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CO)C(O)=O	3114.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Serine,1TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	2930.7	Semi standard non polar	33892256
Tryptophyl-Serine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	2878.1	Semi standard non polar	33892256
Tryptophyl-Serine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO)C(=O)O	2945.4	Semi standard non polar	33892256
Tryptophyl-Serine,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CO)C(=O)O)C2=CC=CC=C21	2923.7	Semi standard non polar	33892256
Tryptophyl-Serine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CO)C(=O)O	2941.4	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2833.4	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2917.8	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CO)C(=O)O	2873.0	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2884.5	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2921.3	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2896.6	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2856.5	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2855.8	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2837.9	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	3077.9	Semi standard non polar	33892256
Tryptophyl-Serine,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O	2931.8	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2848.4	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2777.0	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2861.3	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2813.3	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2807.0	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2772.2	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	3047.2	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	2879.3	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	3021.0	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2924.4	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2883.5	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2849.9	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2868.5	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2771.0	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2814.4	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2715.0	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2998.5	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2907.8	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2876.3	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2829.5	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2887.8	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2858.3	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2873.8	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2794.5	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2985.6	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2830.6	Standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2845.4	Semi standard non polar	33892256
Tryptophyl-Serine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2740.8	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #1	C[Si](C)(C)OCC(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	2966.0	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #1	C[Si](C)(C)OCC(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	2911.4	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2841.8	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2852.3	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #11	C[Si](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)C(CO)C(=O)O	3039.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #11	C[Si](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)C(CO)C(=O)O	2986.9	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2846.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2811.0	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2887.2	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2866.6	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(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	2830.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(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	2795.7	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #5	C[Si](C)(C)OCC(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	3034.0	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #5	C[Si](C)(C)OCC(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	2991.7	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #6	C[Si](C)(C)OCC(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	3013.9	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #6	C[Si](C)(C)OCC(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	2953.7	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2893.5	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2886.1	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2993.0	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2956.3	Standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2987.6	Semi standard non polar	33892256
Tryptophyl-Serine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2889.7	Standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(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	3043.7	Semi standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(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	3005.6	Standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #2	C[Si](C)(C)OCC(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	2990.3	Semi standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #2	C[Si](C)(C)OCC(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	2948.3	Standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2879.1	Semi standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2896.2	Standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #4	C[Si](C)(C)OCC(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	3066.2	Semi standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #4	C[Si](C)(C)OCC(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	3020.4	Standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)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	3004.3	Semi standard non polar	33892256
Tryptophyl-Serine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)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	3003.5	Standard non polar	33892256
Tryptophyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(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	3076.5	Semi standard non polar	33892256
Tryptophyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(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	3032.1	Standard non polar	33892256
Tryptophyl-Serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3227.4	Semi standard non polar	33892256
Tryptophyl-Serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3198.5	Semi standard non polar	33892256
Tryptophyl-Serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO)C(=O)O	3208.6	Semi standard non polar	33892256
Tryptophyl-Serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CO)C(=O)O)C2=CC=CC=C21	3205.4	Semi standard non polar	33892256
Tryptophyl-Serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CO)C(=O)O	3226.9	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3404.1	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3447.0	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CO)C(=O)O	3411.9	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3414.0	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3468.4	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3408.2	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3394.6	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3411.9	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3383.3	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3587.8	Semi standard non polar	33892256
Tryptophyl-Serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O	3396.7	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3573.3	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3404.2	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.3	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.1	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3536.1	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3327.3	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3777.5	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3419.1	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](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)C(CO)C(=O)O	3780.0	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](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)C(CO)C(=O)O	3484.8	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3624.3	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3395.5	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(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	3639.6	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(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	3362.7	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(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	3517.0	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(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	3323.5	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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	3777.7	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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	3471.9	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3569.6	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3396.5	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3659.4	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3441.7	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(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	3622.8	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(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	3324.3	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3768.4	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3420.4	Standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3526.1	Semi standard non polar	33892256
Tryptophyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3344.1	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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	3918.8	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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	3649.2	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3683.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3578.4	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](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)C(CO)C(=O)O	3944.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](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)C(CO)C(=O)O	3637.1	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3639.7	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3540.2	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3800.4	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.9	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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	3711.8	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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	3505.8	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(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	3992.6	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(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	3688.9	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(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	3935.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(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	3623.8	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3758.4	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3579.0	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3941.1	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3678.2	Standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3885.0	Semi standard non polar	33892256
Tryptophyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3592.7	Standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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	4131.1	Semi standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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	3871.1	Standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(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	4027.9	Semi standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(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	3771.8	Standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3854.2	Semi standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3744.3	Standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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	4128.8	Semi standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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	3804.3	Standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	4076.5	Semi standard non polar	33892256
Tryptophyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)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	3817.7	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-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0543-9740000000-87238ef494827ee22123	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Serine GC-MS (2 TMS) - 70eV, Positive	splash10-00ec-9132100000-384752296f99b7494df5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Serine 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-Serine 10V, Positive-QTOF	splash10-059f-0490000000-b2d578d7b14f91fbc6c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 20V, Positive-QTOF	splash10-0a4u-4930000000-ac3c0f83fb9bd496447d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 40V, Positive-QTOF	splash10-053u-2900000000-3ec86a06d160fecdf7a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 10V, Negative-QTOF	splash10-0006-0090000000-9993c7061feb66b66bc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 20V, Negative-QTOF	splash10-0h54-2190000000-315169be780ea581b367	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 40V, Negative-QTOF	splash10-0k9i-9810000000-63e36803e3192b745da2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 10V, Negative-QTOF	splash10-006x-0190000000-15051f96b98a4cf13765	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 20V, Negative-QTOF	splash10-00di-9340000000-9d508f19adb0d0ea23fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 40V, Negative-QTOF	splash10-06dl-9600000000-75a3cd89f3c2c8ab8f99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 10V, Positive-QTOF	splash10-0006-0890000000-de54fc146f106379c42c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 20V, Positive-QTOF	splash10-0006-1900000000-ce9834eda833215ddd40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Serine 40V, Positive-QTOF	splash10-0006-1900000000-0fdee43b8be55b242e1d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

FDB112096

KNApSAcK ID

Not Available

Chemspider ID

10441745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14409362

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Joshi S, Ghosh I, Pokhrel S, Madler L, Nau WM: Interactions of amino acids and polypeptides with metal oxide nanoparticles probed by fluorescent indicator adsorption and displacement. ACS Nano. 2012 Jun 26;6(6):5668-79. doi: 10.1021/nn301669t. Epub 2012 May 22. [PubMed:22591378 ]
Chen T, Ajami K, McCaughan GW, Gai WP, Gorrell MD, Abbott CA: Molecular characterization of a novel dipeptidyl peptidase like 2-short form (DPL2-s) that is highly expressed in the brain and lacks dipeptidyl peptidase activity. Biochim Biophys Acta. 2006 Jan;1764(1):33-43. Epub 2005 Oct 28. [PubMed:16290253 ]

Showing metabocard for Tryptophyl-Serine (HMDB0029092)

MOL for HMDB0029092 (Tryptophyl-Serine)

3D MOL for HMDB0029092 (Tryptophyl-Serine)

3D SDF for HMDB0029092 (Tryptophyl-Serine)

3D-SDF for HMDB0029092 (Tryptophyl-Serine)

PDB for HMDB0029092 (Tryptophyl-Serine)

3D PDB for HMDB0029092 (Tryptophyl-Serine)

SMILES for HMDB0029092 (Tryptophyl-Serine)

INCHI for HMDB0029092 (Tryptophyl-Serine)

Structure for HMDB0029092 (Tryptophyl-Serine)

3D Structure for HMDB0029092 (Tryptophyl-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra