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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:18 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028738

Secondary Accession Numbers

HMDB28738

Metabolite Identification

Common Name

Asparaginyl-Phenylalanine

Description

Asparaginyl-Phenylalanine is a dipeptide composed of asparagine and phenylalanine. 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

HMDB0028738
     RDKit          3D
Asparaginyl-Phenylalanine
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.3664    2.8889    0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.5463    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.7084    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.1367   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.3708    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5275    1.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.8834   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.8179   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -1.4344   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.9442   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.9527   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0676   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.3366    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.5565    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.7459    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    2.0155    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.1354   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -2.7758   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -3.2239   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -3.0684   -3.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    3.4882    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.3240   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3239   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.6351    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -0.9109   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -1.4200    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.1158    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -1.4801    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -2.7494   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.3791   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.5285   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -1.2521    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    0.3622    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.4681    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    2.9523    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    1.4009   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.4493   -3.8035 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  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
M  END

  Mrv1652304062013272D          

 20 20  0  0  0  0            999 V2000
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    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
  7  9  1  0  0  0  0
  1 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028738

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4/c14-9(7-11(15)17)12(18)16-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)

> <INCHI_KEY>
OMSMPWHEGLNQOD-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O4

> <MOLECULAR_WEIGHT>
279.2918

> <EXACT_MASS>
279.121906047

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.964514933735163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-3.1721728677881833

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.38819066666819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6125437138946195

> <JCHEM_PKA_STRONGEST_BASIC>
7.346775600451621

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
70.27130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028738
     RDKit          3D
Asparaginyl-Phenylalanine
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.3664    2.8889    0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.5463    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.7084    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.1367   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.3708    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5275    1.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.8834   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.8179   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -1.4344   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.9442   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.9527   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0676   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.3366    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.5565    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.7459    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    2.0155    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.1354   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -2.7758   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -3.2239   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -3.0684   -3.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    3.4882    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.3240   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3239   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.6351    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -0.9109   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -1.4200    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.1158    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -1.4801    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -2.7494   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.3791   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.5285   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -1.2521    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    0.3622    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.4681    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    2.9523    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    1.4009   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.4493   -3.8035 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  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  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      10.375  -7.494   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.367  -8.658   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.871 -10.113   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.855  -8.367   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351  -6.912   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.847  -9.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.327 -10.404   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.831  -7.785   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.888  -7.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.896  -6.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.408  -6.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.416  -5.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.929  -6.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.433  -7.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.384 -10.404   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0028738
HETATM    1  N1  UNL     1       4.366   2.889   0.488  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.916   1.546   0.522  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.589   0.708   1.162  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.682   1.137  -0.178  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.493  -0.371   0.063  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.384  -0.528   1.491  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.329  -0.883  -0.688  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.375  -0.818  -1.935  1.00  0.00           O  
HETATM    9  N3  UNL     1       0.182  -1.434  -0.065  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.958  -1.944  -0.766  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.911  -0.953  -1.304  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.503  -0.068  -0.300  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.643  -0.337   0.421  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.135   0.556   1.362  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.477   1.746   1.592  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.351   2.015   0.880  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.865   1.135  -0.047  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.449  -2.776  -1.925  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.732  -3.224  -1.960  1.00  0.00           O  
HETATM   20  O4  UNL     1      -1.287  -3.068  -3.006  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.198   3.488   1.333  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.858   3.324  -0.322  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.732   1.324  -1.261  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.816   1.635   0.305  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.387  -0.911  -0.259  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.716  -1.420   1.872  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.542  -0.116   1.894  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.136  -1.480   1.004  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.431  -2.749  -0.125  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.457  -0.379  -2.121  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.769  -1.528  -1.764  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.190  -1.252   0.282  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.024   0.362   1.937  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.823   2.468   2.319  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.806   2.952   1.035  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.953   1.401  -0.589  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.399  -2.449  -3.804  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    4
CONECT    4    5   23   24
CONECT    5    6    7   25
CONECT    6   26   27
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   18   29
CONECT   11   12   30   31
CONECT   12   13   13   17
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   36
CONECT   18   19   19   20
CONECT   20   37
END

HMDB0028738
     RDKit          3D
Asparaginyl-Phenylalanine
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.3664    2.8889    0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.5463    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.7084    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.1367   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.3708    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5275    1.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.8834   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.8179   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -1.4344   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.9442   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.9527   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0676   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.3366    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.5565    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.7459    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    2.0155    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.1354   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -2.7758   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -3.2239   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -3.0684   -3.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    3.4882    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.3240   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3239   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.6351    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -0.9109   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -1.4200    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.1158    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -1.4801    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -2.7494   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.3791   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.5285   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -1.2521    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    0.3622    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.4681    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    2.9523    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    1.4009   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.4493   -3.8035 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  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-phe	HMDB
Asparagine phenylalanine dipeptide	HMDB
Asparagine-phenylalanine dipeptide	HMDB
Asparaginylphenylalanine	HMDB
L-Asparaginyl-L-phenylalanine	HMDB
N-F Dipeptide	HMDB
NF Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-phenylpropanoate	HMDB

Chemical Formula

C₁₃H₁₇N₃O₄

Average Molecular Weight

279.2918

Monoisotopic Molecular Weight

279.121906047

IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-phenylpropanoic acid

Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H17N3O4/c14-9(7-11(15)17)12(18)16-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)

InChI Key

OMSMPWHEGLNQOD-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
Phenylalanine or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028738)

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	-3.17	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	70.27 m³·mol⁻¹	ChemAxon
Polarizability	27.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.2	31661259
DarkChem	[M-H]-	158.547	31661259
DeepCCS	[M+H]+	159.479	30932474
DeepCCS	[M-H]-	157.121	30932474
DeepCCS	[M-2H]-	190.006	30932474
DeepCCS	[M+Na]+	165.572	30932474
AllCCS	[M+H]+	163.5	32859911
AllCCS	[M+H-H2O]+	160.3	32859911
AllCCS	[M+NH4]+	166.5	32859911
AllCCS	[M+Na]+	167.4	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	164.2	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Phenylalanine	NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O	3724.8	Standard polar	33892256
Asparaginyl-Phenylalanine	NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2124.4	Standard non polar	33892256
Asparaginyl-Phenylalanine	NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2825.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Phenylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(N)=O	2558.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,1TMS,isomer #2	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2578.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,1TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2631.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CC=CC=C1)C(=O)O	2572.2	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2574.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2467.2	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2581.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2507.9	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2533.7	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2487.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2656.8	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2576.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #5	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2735.7	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #5	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2593.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #6	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2584.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #6	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2528.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2706.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2627.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2585.4	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2579.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2618.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2600.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2648.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2696.0	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2716.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2618.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2545.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2540.0	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2671.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2628.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2546.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2587.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2710.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2679.2	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2770.2	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2701.8	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2626.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2648.8	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2726.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2657.8	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2685.2	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2693.8	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2731.8	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2719.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2588.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2651.1	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2724.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2667.2	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2637.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2702.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2852.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2807.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2691.2	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2758.8	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2754.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2768.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2850.7	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2818.0	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2685.4	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2764.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2753.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2770.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #4	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=CC=CC=C1)C(=O)O	2862.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TMS,isomer #4	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=CC=CC=C1)C(=O)O	2878.1	Standard non polar	33892256
Asparaginyl-Phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	2888.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	2891.1	Standard non polar	33892256
Asparaginyl-Phenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(N)=O	2816.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2814.8	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2859.8	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CC=CC=C1)C(=O)O	2824.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3031.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2888.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3041.4	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2912.1	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3029.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2892.9	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3100.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2943.9	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3155.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2961.0	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3067.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2917.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3136.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3002.7	Standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3050.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2957.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3256.4	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3124.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #10	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=CC=CC=C1)C(=O)O	3318.8	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #10	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=CC=CC=C1)C(=O)O	3197.6	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3146.6	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3104.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.7	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #6	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=CC=CC=C1)C(=O)O	3376.6	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #6	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=CC=CC=C1)C(=O)O	3205.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3191.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3278.7	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3144.9	Standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #9	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=CC=CC=C1)C(=O)O	3370.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,3TBDMS,isomer #9	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=CC=CC=C1)C(=O)O	3161.9	Standard non polar	33892256
Asparaginyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3528.5	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3360.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)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	3595.2	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=CC=C1)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	3360.0	Standard non polar	33892256
Asparaginyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.8	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3567.7	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3347.5	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3486.2	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3361.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=CC=C1)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	3705.1	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=CC=C1)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	3445.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #7	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=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3553.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #7	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=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3398.9	Standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)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	3609.4	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)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	3388.3	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3863.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3595.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.3	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.4	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)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	3766.0	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=CC=C1)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	3560.0	Standard non polar	33892256
Asparaginyl-Phenylalanine,5TBDMS,isomer #4	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=CC=CC=C1)C(=O)O	3895.9	Semi standard non polar	33892256
Asparaginyl-Phenylalanine,5TBDMS,isomer #4	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=CC=CC=C1)C(=O)O	3631.6	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-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9220000000-bf37b6cd30db940f5741	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Phenylalanine GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9511000000-4b4e54807f866e218b58	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Phenylalanine 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-Phenylalanine 10V, Positive-QTOF	splash10-03e9-3190000000-d721c8477a8fc9018746	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 20V, Positive-QTOF	splash10-00xr-9450000000-4e2ab011a2d1fbb5e874	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 40V, Positive-QTOF	splash10-006x-9000000000-fba89759ec60f3b441b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 10V, Negative-QTOF	splash10-01t9-0090000000-2773b74dc6304facd160	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 20V, Negative-QTOF	splash10-03dl-8790000000-83a3c4e175de653a6f18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 40V, Negative-QTOF	splash10-0006-9500000000-6bef53214175370c4cc2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 10V, Positive-QTOF	splash10-01q9-0390000000-5af4e656b779539a1861	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 20V, Positive-QTOF	splash10-00di-7920000000-3c5066ffa3afb03d6972	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 40V, Positive-QTOF	splash10-00di-9500000000-ced11c9456da0f1b22d3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 10V, Negative-QTOF	splash10-01t9-0390000000-ca5ed7c30a030ca3b17b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 20V, Negative-QTOF	splash10-03dj-2900000000-19dc00b909b4c2af2c57	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Phenylalanine 40V, Negative-QTOF	splash10-0006-9700000000-5648c7fcda4c01939d26	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111794

KNApSAcK ID

Not Available

Chemspider ID

16568265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218184

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

Ha SD, Nagata S, Suzuki A, Kataoka H: Isolation and structure determination of a paralytic peptide from the hemolymph of the silkworm, Bombyx mori. Peptides. 1999;20(5):561-8. [PubMed:10465507 ]

Showing metabocard for Asparaginyl-Phenylalanine (HMDB0028738)

MOL for HMDB0028738 (Asparaginyl-Phenylalanine)

3D MOL for HMDB0028738 (Asparaginyl-Phenylalanine)

3D SDF for HMDB0028738 (Asparaginyl-Phenylalanine)

3D-SDF for HMDB0028738 (Asparaginyl-Phenylalanine)

PDB for HMDB0028738 (Asparaginyl-Phenylalanine)

3D PDB for HMDB0028738 (Asparaginyl-Phenylalanine)

SMILES for HMDB0028738 (Asparaginyl-Phenylalanine)

INCHI for HMDB0028738 (Asparaginyl-Phenylalanine)

Structure for HMDB0028738 (Asparaginyl-Phenylalanine)

3D Structure for HMDB0028738 (Asparaginyl-Phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra