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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:19 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028742

Secondary Accession Numbers

HMDB28742

Metabolite Identification

Common Name

Asparaginyl-Tryptophan

Description

Asparaginyl-Tryptophan is a dipeptide composed of asparagine and tryptophan. 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

HMDB0028742
     RDKit          3D
Asparaginyl-Tryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.8975    3.1440   -0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.7089   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.2186   -1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    0.8838    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.5568    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -1.3262    1.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.6863    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.5754    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.9397   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.0592   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.2909   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.3149   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -1.0662   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.7939   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.1239   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.7244    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.6393    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.9465    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.3350    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.4263   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.5192   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -3.3540   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.9590   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    3.7026    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    3.6301   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.3135    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    0.9283    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.9582   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -2.2658    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.3343    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -1.0782   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.8359    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.7742   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.6638   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -1.7648   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771   -1.2123   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    0.4751    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    2.1351    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    2.6711    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.5446    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -3.7700   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
M  END


  Mrv1652304062013282D          

 23 24  0  0  0  0            999 V2000
    0.7732   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028742

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
RGGVDKVXLBOLNS-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O4

> <MOLECULAR_WEIGHT>
318.3278

> <EXACT_MASS>
318.132805084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99641776118913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.0738653765683166

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.467963760316657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6979241051342835

> <JCHEM_PKA_STRONGEST_BASIC>
7.346794340443654

> <JCHEM_POLAR_SURFACE_AREA>
151.3

> <JCHEM_REFRACTIVITY>
81.3578

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028742
     RDKit          3D
Asparaginyl-Tryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.8975    3.1440   -0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.7089   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.2186   -1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    0.8838    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.5568    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -1.3262    1.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.6863    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.5754    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.9397   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.0592   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.2909   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.3149   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -1.0662   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.7939   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.1239   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.7244    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.6393    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.9465    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.3350    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.4263   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.5192   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -3.3540   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.9590   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    3.7026    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    3.6301   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.3135    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    0.9283    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.9582   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -2.2658    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.3343    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -1.0782   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.8359    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.7742   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.6638   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -1.7648   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771   -1.2123   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    0.4751    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    2.1351    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    2.6711    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.5446    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -3.7700   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 23 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       1.443  -0.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.095  -0.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.065   1.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.384   2.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.732   1.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.762  -0.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.856   2.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.203   3.926   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.675   3.735   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.369   2.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.377   3.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.873   4.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.361   5.150   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.881   6.024   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.889   3.113   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.897   4.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.393   5.733   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.409   3.986   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.913   2.531   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.418   5.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.930   4.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.938   6.024   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.434   3.404   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0028742
HETATM    1  N1  UNL     1       3.898   3.144  -0.332  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.701   1.709  -0.310  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.059   1.219  -1.257  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.233   0.884   0.773  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.842  -0.557   0.612  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.429  -1.326   1.737  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.385  -0.686   0.822  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.879  -0.575   1.988  1.00  0.00           O  
HETATM    9  N3  UNL     1       1.521  -0.940  -0.251  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.068  -1.059  -0.038  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.587  -0.291  -1.133  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.065  -0.315  -1.053  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.947  -1.066  -1.803  1.00  0.00           C  
HETATM   14  N4  UNL     1      -4.199  -0.794  -1.413  1.00  0.00           N  
HETATM   15  C9  UNL     1      -4.195   0.124  -0.416  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.206   0.724   0.310  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.820   1.639   1.271  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.494   1.947   1.506  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.515   1.335   0.772  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.860   0.426  -0.187  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.225  -2.519  -0.283  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.642  -3.354  -0.607  1.00  0.00           O  
HETATM   23  O4  UNL     1      -1.536  -2.959  -0.138  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.636   3.703   0.505  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.293   3.630  -1.163  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.882   1.313   1.737  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.345   0.928   0.748  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.238  -0.958  -0.304  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.739  -2.266   1.408  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.815  -1.334   2.563  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.819  -1.078  -1.233  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.237  -0.836   0.979  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.230   0.774  -1.068  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.209  -0.664  -2.100  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.619  -1.765  -2.588  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.077  -1.212  -1.800  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.240   0.475   0.116  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.586   2.135   1.866  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.208   2.671   2.271  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.449   1.545   0.920  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.917  -3.770  -0.616  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    4
CONECT    4    5   26   27
CONECT    5    6    7   28
CONECT    6   29   30
CONECT    7    8    8    9
CONECT    9   10   31
CONECT   10   11   21   32
CONECT   11   12   33   34
CONECT   12   13   13   20
CONECT   13   14   35
CONECT   14   15   36
CONECT   15   16   16   20
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   21   22   22   23
CONECT   23   41
END

HMDB0028742
     RDKit          3D
Asparaginyl-Tryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.8975    3.1440   -0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.7089   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.2186   -1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    0.8838    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.5568    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -1.3262    1.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.6863    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.5754    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.9397   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.0592   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.2909   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.3149   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -1.0662   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.7939   -1.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.1239   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.7244    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    1.6393    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.9465    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.3350    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.4263   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.5192   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -3.3540   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.9590   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    3.7026    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    3.6301   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.3135    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    0.9283    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.9582   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -2.2658    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.3343    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -1.0782   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.8359    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.7742   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.6638   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -1.7648   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771   -1.2123   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    0.4751    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    2.1351    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    2.6711    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.5446    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -3.7700   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-TRP	HMDB
Asparagine tryptophan dipeptide	HMDB
Asparagine-tryptophan dipeptide	HMDB
Asparaginyltryptophan	HMDB
L-Asparaginyl-L-tryptophan	HMDB
N-W Dipeptide	HMDB
NW Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-(1H-indol-3-yl)propanoate	HMDB

Chemical Formula

C₁₅H₁₈N₄O₄

Average Molecular Weight

318.3278

Monoisotopic Molecular Weight

318.132805084

IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028742)

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	-3.07	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.36 m³·mol⁻¹	ChemAxon
Polarizability	32 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]+	173.308	31661259
DarkChem	[M-H]-	169.16	31661259
DeepCCS	[M-2H]-	201.017	30932474
DeepCCS	[M+Na]+	176.582	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	175.6	32859911
AllCCS	[M+Na]+	176.4	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Tryptophan	NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	4322.6	Standard polar	33892256
Asparaginyl-Tryptophan	NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	2605.0	Standard non polar	33892256
Asparaginyl-Tryptophan	NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	3491.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Tryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(N)=O	3275.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TMS,isomer #2	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3315.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3308.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3285.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(CC(NC(=O)C(N)CC(N)=O)C(=O)O)C2=CC=CC=C21	3286.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3251.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2887.1	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #10	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3230.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #10	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3032.3	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #11	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3293.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #11	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3057.1	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #12	C[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3226.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #12	C[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2957.4	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3247.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2954.8	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(N)=O	3212.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(N)=O	2859.3	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	3198.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2908.0	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3310.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3059.3	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #6	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3392.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #6	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3041.7	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #7	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3280.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #7	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2969.5	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #8	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3291.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #8	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2986.7	Standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #9	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3361.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TMS,isomer #9	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3080.9	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3236.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3036.9	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3366.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3185.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3228.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3123.3	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3272.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3116.0	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3376.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3109.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3358.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3115.3	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #15	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3225.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #15	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3034.5	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #16	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3276.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #16	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3146.6	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #17	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3345.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #17	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3153.0	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #18	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3171.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #18	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3074.7	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3301.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3044.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3182.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2986.2	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3187.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2938.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3272.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3062.5	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3163.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3037.5	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3196.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2992.4	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	3140.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2957.3	Standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3323.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3157.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3272.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3133.7	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3126.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3061.8	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3446.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3284.7	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #12	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3286.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #12	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3228.8	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #13	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3314.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #13	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3205.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #14	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3336.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #14	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3242.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3344.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3226.0	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #16	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3193.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #16	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3150.1	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3364.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3156.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3272.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3186.6	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3292.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3166.7	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3196.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3104.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3205.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3064.1	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3267.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3086.4	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3334.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3124.6	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3153.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3027.2	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3244.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3112.1	Standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3224.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3155.8	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3404.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3271.9	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #10	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3456.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #10	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3326.4	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3295.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3262.3	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3357.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3270.8	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3279.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3227.7	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3263.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3168.4	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3334.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3239.1	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)NC(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	3291.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)NC(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	3192.9	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #6	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3175.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #6	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3132.2	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3349.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3159.7	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3244.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3176.1	Standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #9	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3445.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TMS,isomer #9	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3356.3	Standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3421.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3297.9	Standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3460.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3361.7	Standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #3	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3289.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #3	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3254.5	Standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #4	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3358.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #4	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3261.1	Standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3489.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,6TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3383.0	Standard non polar	33892256
Asparaginyl-Tryptophan,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3497.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3381.4	Standard non polar	33892256
Asparaginyl-Tryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(N)=O	3552.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3558.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3570.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3579.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)C(N)CC(N)=O)C(=O)O)C2=CC=CC=C21	3545.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3752.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3341.8	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3763.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3426.4	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3779.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3429.3	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3754.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3340.2	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3742.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3375.3	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(N)=O	3706.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(N)=O	3281.1	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3749.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3333.7	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3792.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3456.6	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3890.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3434.6	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3801.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3390.0	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3756.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3393.8	Standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3881.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3474.0	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3933.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3621.9	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	4110.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3714.7	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3982.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3665.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3946.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3640.9	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4109.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3643.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4067.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3641.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3948.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3579.6	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4058.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3666.5	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4038.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3673.9	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3916.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3592.8	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3615.0	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3951.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3594.3	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3871.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3536.6	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4015.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.2	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3912.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.5	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3864.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3561.4	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3870.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3532.5	Standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4075.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3715.6	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4180.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3848.6	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(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	3991.1	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(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	3735.4	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(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)[Si](C)(C)C(C)(C)C	4384.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(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)[Si](C)(C)C(C)(C)C	3940.8	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4234.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3898.0	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4185.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3854.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4282.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3896.4	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	4235.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3854.9	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4071.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3790.1	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4249.6	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3787.6	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4160.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3797.4	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	4253.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3857.1	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.2	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3824.0	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4005.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3747.4	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4171.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3765.7	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4265.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3816.5	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(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	4035.9	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(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	3734.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4100.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3786.3	Standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4169.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.4	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N([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	4499.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N([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	4077.8	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(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)[Si](C)(C)C(C)(C)C	4506.8	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(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)[Si](C)(C)C(C)(C)C	4071.2	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4317.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4017.3	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4393.4	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4015.9	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4333.7	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4058.0	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4242.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3963.5	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4397.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4059.8	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	4325.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3969.0	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	4152.0	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3928.5	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4361.5	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3956.4	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4250.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3958.1	Standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)N([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)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4548.3	Semi standard non polar	33892256
Asparaginyl-Tryptophan,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)N([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)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4118.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9430000000-4fa927a8bc62357f33aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tryptophan GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9301000000-c6305e08a5876b07c946	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tryptophan 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 - Asparaginyl-Tryptophan 10V, Positive-QTOF	splash10-0uxr-3249000000-a7474d285b79df7fe8a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 20V, Positive-QTOF	splash10-05gr-9542000000-c8b8e0a9c42b489559c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 40V, Positive-QTOF	splash10-007o-9400000000-222b52ddbea326db9a0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 10V, Negative-QTOF	splash10-014i-0269000000-d0c2de1aee9ec57c730d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 20V, Negative-QTOF	splash10-0f6x-8893000000-e4934bfb88085c0f61b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 40V, Negative-QTOF	splash10-0006-9610000000-48c7d54b8b7c8ed3754a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 10V, Positive-QTOF	splash10-0gb9-0139000000-eef7a23030188663384d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 20V, Positive-QTOF	splash10-0a4r-3891000000-456b3462fcc3e846cdaa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 40V, Positive-QTOF	splash10-01bc-7900000000-ac84516ea0cbf726be43	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 10V, Negative-QTOF	splash10-014i-0119000000-aa74cbabd8a612d3761f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 20V, Negative-QTOF	splash10-0lmi-4972000000-e6d872f6bbe4aabd8cd3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tryptophan 40V, Negative-QTOF	splash10-014l-2910000000-6ba666e31ad446e5afc8	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111798

KNApSAcK ID

Not Available

Chemspider ID

16568268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218187

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

Not Available

Showing metabocard for Asparaginyl-Tryptophan (HMDB0028742)

MOL for HMDB0028742 (Asparaginyl-Tryptophan)

3D MOL for HMDB0028742 (Asparaginyl-Tryptophan)

3D SDF for HMDB0028742 (Asparaginyl-Tryptophan)

3D-SDF for HMDB0028742 (Asparaginyl-Tryptophan)

PDB for HMDB0028742 (Asparaginyl-Tryptophan)

3D PDB for HMDB0028742 (Asparaginyl-Tryptophan)

SMILES for HMDB0028742 (Asparaginyl-Tryptophan)

INCHI for HMDB0028742 (Asparaginyl-Tryptophan)

Structure for HMDB0028742 (Asparaginyl-Tryptophan)

3D Structure for HMDB0028742 (Asparaginyl-Tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra