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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:16 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0028990

Secondary Accession Numbers

HMDB28990

Metabolite Identification

Common Name

Phenylalanylasparagine

Description

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

Structure

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

HMDB0028990
     RDKit          3D
Phenylalanylasparagine
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.6961   -1.5264    1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.5459    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    0.3004   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -0.6304    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.3703   -0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3323    0.0713   -0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.9783    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.0672    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.6604    0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6072    1.7517    1.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.3139   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.0070   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.3094   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -1.7211    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -0.7311   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    0.5751   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    0.9529   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.3389   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    0.0654   -2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    0.5845   -2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -1.2911    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -2.5282    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.4532    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.6453    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    1.3756   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.8372   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.2026    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    2.1740    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    1.3509    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    1.1033   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.5916   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.1173   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.7579    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248   -1.0079    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189    1.3573   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    2.0098   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.5023   -2.6251 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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  1
  6 26  1  0
  9 27  1  1
 10 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


  Mrv1652304062014042D          

 20 20  0  0  0  0            999 V2000
10001.8001 9999.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410000.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3730 9999.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9999.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.230210000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9998.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010001.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410001.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9999.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804210000.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0897 9999.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0896 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8041 9998.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9998.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010000.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.800110001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373010001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2264 9999.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010001.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
 10 11  2  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 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 20 16  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028990

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4/c14-9(6-8-4-2-1-3-5-8)12(18)16-10(13(19)20)7-11(15)17/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1

> <INCHI_KEY>
BXNGIHFNNNSEOS-UWVGGRQHSA-N

> <FORMULA>
C13H17N3O4

> <MOLECULAR_WEIGHT>
279.296

> <EXACT_MASS>
279.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.652975401212604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.1727568643297874

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.246749900047288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5523420555369323

> <JCHEM_PKA_STRONGEST_BASIC>
8.009657197595471

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
70.27130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028990
     RDKit          3D
Phenylalanylasparagine
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.6961   -1.5264    1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.5459    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    0.3004   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -0.6304    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.3703   -0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3323    0.0713   -0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.9783    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.0672    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.6604    0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6072    1.7517    1.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.3139   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.0070   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.3094   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -1.7211    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -0.7311   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    0.5751   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    0.9529   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.3389   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    0.0654   -2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    0.5845   -2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -1.2911    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -2.5282    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.4532    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.6453    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    1.3756   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.8372   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.2026    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    2.1740    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    1.3509    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    1.1033   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.5916   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.1173   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.7579    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248   -1.0079    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189    1.3573   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    2.0098   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.5023   -2.6251 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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  1
  6 26  1  0
  9 27  1  1
 10 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  C   UNK     0    8670.0278666.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.6938667.069   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.3638666.300   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8666.0308667.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.6988666.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3638667.069   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8664.6988664.762   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8666.0308668.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8668.6938668.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.0358666.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.7018667.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.3678666.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3678664.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.7018663.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.0358664.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.3568667.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8670.0278669.376   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8667.3638669.376   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0    8672.6898666.298   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0    8671.3568668.608   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   17   18                                                  
CONECT   10   11   15    6                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   20   19                                                  
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0028990
HETATM    1  N1  UNL     1       5.696  -1.526   1.086  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.962  -0.546   0.345  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.641   0.300  -0.274  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.512  -0.630   0.385  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.757   0.370  -0.428  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.332   0.071  -0.195  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.481   0.978   0.462  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.936   2.067   0.862  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.939   0.660   0.684  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.607   1.752   1.378  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.639   0.314  -0.615  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.057  -0.007  -0.424  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.423  -1.309  -0.177  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.729  -1.721   0.017  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.683  -0.731  -0.051  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.348   0.575  -0.295  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.037   0.953  -0.484  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.051   0.339  -1.874  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.108   0.065  -2.666  1.00  0.00           O  
HETATM   20  O4  UNL     1       4.276   0.584  -2.445  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.238  -1.291   1.949  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.724  -2.528   0.794  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.203  -0.453   1.456  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.132  -1.645   0.133  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.937   1.376  -0.000  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.930  -0.837  -0.523  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.967  -0.203   1.388  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.902   2.174   2.019  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.373   1.351   1.952  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.480   1.103  -1.377  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.128  -0.592  -1.007  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.678  -2.117  -0.119  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.963  -2.758   0.208  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.725  -1.008   0.096  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.119   1.357  -0.347  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.776   2.010  -0.681  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.656   1.502  -2.625  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    4
CONECT    4    5   23   24
CONECT    5    6   18   25
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    9   10   11   27
CONECT   10   28   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

HMDB0028990
     RDKit          3D
Phenylalanylasparagine
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.6961   -1.5264    1.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.5459    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    0.3004   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -0.6304    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.3703   -0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3323    0.0713   -0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.9783    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.0672    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.6604    0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6072    1.7517    1.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.3139   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.0070   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.3094   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -1.7211    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -0.7311   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    0.5751   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    0.9529   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.3389   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    0.0654   -2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    0.5845   -2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -1.2911    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -2.5282    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.4532    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.6453    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    1.3756   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.8372   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.2026    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    2.1740    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    1.3509    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    1.1033   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.5916   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.1173   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.7579    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248   -1.0079    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189    1.3573   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    2.0098   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.5023   -2.6251 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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  1
  6 26  1  0
  9 27  1  1
 10 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
F-N	ChEBI
FN	ChEBI
L-Phe-L-asn	ChEBI
F-N Dipeptide	HMDB
FN Dipeptide	HMDB
L-Phenylalanyl-L-asparagine	HMDB
N2-L-Phenylalanyl-L-asparagine	HMDB
N2-Phenylalanylasparagine	HMDB
Phe-asn	HMDB
Phenylalanine asparagine dipeptide	HMDB
Phenylalanine-asparagine dipeptide	HMDB
Phenylalanyl-asparagine	HMDB
Phenylalanylasparagine	HMDB

Chemical Formula

C₁₃H₁₇N₃O₄

Average Molecular Weight

279.296

Monoisotopic Molecular Weight

279.121906039

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanoic acid

CAS Registry Number

39537-20-7

SMILES

N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C13H17N3O4/c14-9(6-8-4-2-1-3-5-8)12(18)16-10(13(19)20)7-11(15)17/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1

InChI Key

BXNGIHFNNNSEOS-UWVGGRQHSA-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
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Fatty amide
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Primary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
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

dipeptide (CHEBI:73633 )

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.17	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	8.01	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	27.65 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
DeepCCS	[M+H]+	164.787	30932474
DeepCCS	[M-H]-	162.429	30932474
DeepCCS	[M-2H]-	195.848	30932474
DeepCCS	[M+Na]+	171.074	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanylasparagine	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O	3743.9	Standard polar	33892256
Phenylalanylasparagine	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O	2378.5	Standard non polar	33892256
Phenylalanylasparagine	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O	2825.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanylasparagine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1	2573.4	Semi standard non polar	33892256
Phenylalanylasparagine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O	2616.5	Semi standard non polar	33892256
Phenylalanylasparagine,1TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O	2655.4	Semi standard non polar	33892256
Phenylalanylasparagine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(N)=O)C(=O)O	2569.2	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2607.3	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2506.4	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2581.9	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2495.7	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2528.2	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2452.5	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2671.6	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2600.7	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2734.1	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2579.5	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2577.4	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2523.5	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2724.7	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2610.6	Standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2563.8	Semi standard non polar	33892256
Phenylalanylasparagine,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2594.1	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2643.2	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2617.6	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2625.3	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2705.5	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	2663.4	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	2612.7	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2529.5	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2587.3	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2715.7	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2622.8	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2557.3	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2544.1	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2717.3	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2687.8	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2605.7	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2674.7	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2765.7	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2701.9	Standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(N)=O)C(=O)O	2691.6	Semi standard non polar	33892256
Phenylalanylasparagine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(N)=O)C(=O)O	2653.7	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2693.9	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2707.2	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2580.4	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2669.1	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2732.6	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2715.0	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2627.9	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2695.1	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2720.5	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2665.5	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2841.4	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2804.5	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2679.5	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2770.1	Standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2713.1	Semi standard non polar	33892256
Phenylalanylasparagine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2774.5	Standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2859.0	Semi standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2816.3	Standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2684.6	Semi standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2770.3	Standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2756.5	Semi standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.9	Standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2829.9	Semi standard non polar	33892256
Phenylalanylasparagine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2874.6	Standard non polar	33892256
Phenylalanylasparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2899.9	Semi standard non polar	33892256
Phenylalanylasparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2883.2	Standard non polar	33892256
Phenylalanylasparagine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1	2835.7	Semi standard non polar	33892256
Phenylalanylasparagine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O	2833.0	Semi standard non polar	33892256
Phenylalanylasparagine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O	2894.8	Semi standard non polar	33892256
Phenylalanylasparagine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(N)=O)C(=O)O	2833.3	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3073.2	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2880.8	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3057.1	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2902.3	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3047.2	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2870.9	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3102.1	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2939.5	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3197.6	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2948.8	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3071.8	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2912.9	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3187.1	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2972.8	Standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3057.3	Semi standard non polar	33892256
Phenylalanylasparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2950.1	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3278.5	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3130.7	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3322.7	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3201.5	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	3361.2	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	3155.9	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3245.6	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3107.4	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.3	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.8	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3274.3	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.7	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3398.2	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3205.5	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.8	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.9	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3450.8	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3183.8	Standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(N)=O)C(=O)O	3395.1	Semi standard non polar	33892256
Phenylalanylasparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(N)=O)C(=O)O	3172.3	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3553.9	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3370.4	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.5	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.9	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3633.7	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3347.2	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3524.1	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3342.1	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.7	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3334.0	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3727.4	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3442.0	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3549.0	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3398.3	Standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3605.2	Semi standard non polar	33892256
Phenylalanylasparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.3	Standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3894.9	Semi standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.4	Standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3711.4	Semi standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.7	Standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3786.0	Semi standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.8	Standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3878.1	Semi standard non polar	33892256
Phenylalanylasparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3619.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanylasparagine 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 - Phenylalanylasparagine 10V, Negative-QTOF	splash10-004i-0090000000-2667d9d32d771c9f7cf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylasparagine 20V, Negative-QTOF	splash10-01p6-9720000000-77ede74589bb29130db0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylasparagine 40V, Negative-QTOF	splash10-0006-9300000000-aab5fe9e73d9fea4c712	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylasparagine 10V, Positive-QTOF	splash10-01q9-0290000000-89c64a3055afe9eaef0a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylasparagine 20V, Positive-QTOF	splash10-00dl-4910000000-7c0b8a8cb411b292d9b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylasparagine 40V, Positive-QTOF	splash10-006x-9600000000-f3d58b88d27c3f347771	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112010

KNApSAcK ID

Not Available

Chemspider ID

8644228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10468817

PDB ID

Not Available

ChEBI ID

73633

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 Phenylalanylasparagine (HMDB0028990)

MOL for HMDB0028990 (Phenylalanylasparagine)

3D MOL for HMDB0028990 (Phenylalanylasparagine)

3D SDF for HMDB0028990 (Phenylalanylasparagine)

3D-SDF for HMDB0028990 (Phenylalanylasparagine)

PDB for HMDB0028990 (Phenylalanylasparagine)

3D PDB for HMDB0028990 (Phenylalanylasparagine)

SMILES for HMDB0028990 (Phenylalanylasparagine)

INCHI for HMDB0028990 (Phenylalanylasparagine)

Structure for HMDB0028990 (Phenylalanylasparagine)

3D Structure for HMDB0028990 (Phenylalanylasparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra