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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:17 UTC

Update Date

2021-09-14 15:36:50 UTC

HMDB ID

HMDB0028733

Secondary Accession Numbers

HMDB28733

Metabolite Identification

Common Name

Asparaginylhistidine

Description

Asparaginylhistidine, also known as N-H or L-asn-L-his, 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. Asparaginylhistidine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginylhistidine a potential biomarker for the consumption of these foods. Asparaginylhistidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Asparaginylhistidine.

Structure

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

HMDB0028733
     RDKit          3D
Asparaginylhistidine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.2336   -1.0433    0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.9191    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.1403    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -0.5310    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.6555    0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1288    1.6812    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    1.1706   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    2.3306   -0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.4159   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.9589   -1.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5296    1.1442   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -0.1003    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.1306    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.3863    1.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.1642    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.3672    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.1670   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8217   -2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.4392   -3.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -1.0543   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949   -1.1199    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -1.3807    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3002   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    0.3505    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    1.7386   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.4087    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5417    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    2.0030   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.5871   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.8356    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.7260    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.7033    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.2519    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    0.3432   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  6
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 19 34  1  0
M  END


  Mrv1652304062013262D          

 19 19  0  0  0  0            999 V2000
 2499.6217 2500.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3365 2500.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.3365 2499.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0575 2499.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7724 2499.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0575 2498.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.3427 2497.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6279 2498.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9131 2497.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6279 2499.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7724 2497.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0514 2500.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7662 2500.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0514 2501.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2347 2500.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5674 2500.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8222 2499.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6471 2499.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9020 2500.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028733

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O4/c11-6(2-8(12)16)9(17)15-7(10(18)19)1-5-3-13-4-14-5/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)/t6-,7-/m0/s1

> <INCHI_KEY>
FFMIYIMKQIMDPK-BQBZGAKWSA-N

> <FORMULA>
C10H15N5O4

> <MOLECULAR_WEIGHT>
269.261

> <EXACT_MASS>
269.112403983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.607650846356297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-5.139206317959145

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.738717428519085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245063990103919

> <JCHEM_PKA_STRONGEST_BASIC>
7.411252395606099

> <JCHEM_POLAR_SURFACE_AREA>
164.18999999999997

> <JCHEM_REFRACTIVITY>
62.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028733
     RDKit          3D
Asparaginylhistidine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.2336   -1.0433    0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.9191    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.1403    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -0.5310    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.6555    0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1288    1.6812    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    1.1706   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    2.3306   -0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.4159   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.9589   -1.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5296    1.1442   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -0.1003    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.1306    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.3863    1.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.1642    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.3672    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.1670   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8217   -2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.4392   -3.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -1.0543   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949   -1.1199    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -1.3807    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3002   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    0.3505    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    1.7386   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.4087    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5417    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    2.0030   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.5871   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.8356    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.7260    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.7033    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.2519    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    0.3432   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  6
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 19 34  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    4665.9614667.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4667.2954667.197   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4667.2954665.657   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4668.6414664.911   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4669.9754665.679   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4668.6414663.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4667.3064662.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4665.9724663.370   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    4664.6384662.598   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    4665.9724664.911   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    4669.9754662.598   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    4668.6294667.966   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4669.9644667.197   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4668.6294669.507   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0    4663.3714668.119   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    4662.1264667.214   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    4662.6014665.750   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    4664.1414665.750   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4664.6174667.214   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   19                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   19   17                                                       
CONECT   19   18   15    1                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0028733
HETATM    1  N1  UNL     1      -5.234  -1.043   0.625  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.887  -0.919   1.068  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.618  -1.140   2.266  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.784  -0.531   0.147  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.099   0.655   0.798  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.129   1.681   0.911  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.983   1.171  -0.006  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.047   2.331  -0.473  1.00  0.00           O  
HETATM    9  N3  UNL     1       0.189   0.416  -0.293  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.267   0.959  -1.089  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.530   1.144  -0.300  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.064  -0.100   0.276  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.206  -0.131   1.046  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.422  -1.386   1.407  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.458  -2.164   0.894  1.00  0.00           C  
HETATM   16  N5  UNL     1       2.630  -1.367   0.203  1.00  0.00           N  
HETATM   17  C10 UNL     1       1.448   0.167  -2.313  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.701  -0.822  -2.505  1.00  0.00           O  
HETATM   19  O4  UNL     1       2.395   0.439  -3.277  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.431  -1.054  -0.399  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.995  -1.120   1.315  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.072  -1.381   0.071  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.220  -0.300  -0.834  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.770   0.351   1.807  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.580   1.739  -0.040  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.864   1.409   1.581  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.269  -0.542   0.082  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.959   2.003  -1.396  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.284   1.587  -0.979  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.320   1.836   0.537  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.844   0.726   1.327  1.00  0.00           H  
HETATM   32  H13 UNL     1       5.237  -1.703   2.007  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.382  -3.252   1.026  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.110   0.343  -4.248  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    4
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   17   28
CONECT   11   12   29   30
CONECT   12   13   13   16
CONECT   13   14   31
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   17   18   18   19
CONECT   19   34
END

HMDB0028733
     RDKit          3D
Asparaginylhistidine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.2336   -1.0433    0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.9191    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.1403    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -0.5310    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.6555    0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1288    1.6812    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    1.1706   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    2.3306   -0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.4159   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.9589   -1.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5296    1.1442   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -0.1003    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.1306    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.3863    1.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.1642    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.3672    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.1670   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8217   -2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.4392   -3.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -1.0543   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949   -1.1199    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -1.3807    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3002   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    0.3505    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    1.7386   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.4087    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5417    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    2.0030   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.5871   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.8356    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.7260    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.7033    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.2519    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    0.3432   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  6
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Asn-L-his	ChEBI
N-H	ChEBI
NH	ChEBI
Asn-his	HMDB
Asparagine histidine dipeptide	HMDB
Asparagine-histidine dipeptide	HMDB
Asparaginyl-histidine	HMDB
L-Asparaginyl-L-histidine	HMDB
N-H Dipeptide	HMDB
NH Dipeptide	HMDB

Chemical Formula

C₁₀H₁₅N₅O₄

Average Molecular Weight

269.261

Monoisotopic Molecular Weight

269.112403983

IUPAC Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-4-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-4-yl)propanoic acid

CAS Registry Number

224638-52-2

SMILES

N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

InChI Identifier

InChI=1S/C10H15N5O4/c11-6(2-8(12)16)9(17)15-7(10(18)19)1-5-3-13-4-14-5/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)/t6-,7-/m0/s1

InChI Key

FFMIYIMKQIMDPK-BQBZGAKWSA-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
Histidine 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
Imidazolyl carboxylic acid derivative
N-acyl-amine
Fatty amide
Fatty acyl
Imidazole
Azole
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73424 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028733)

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	-5.37	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.15 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	7.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.65 m³·mol⁻¹	ChemAxon
Polarizability	25.61 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]+	159.223	30932474
DeepCCS	[M-H]-	156.865	30932474
DeepCCS	[M-2H]-	189.969	30932474
DeepCCS	[M+Na]+	165.316	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.08 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4688 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	475.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	369.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	32.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	236.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1130.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	541.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	660.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	762.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	851.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	452.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylhistidine	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	3492.4	Standard polar	33892256
Asparaginylhistidine	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	2398.1	Standard non polar	33892256
Asparaginylhistidine	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	3101.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylhistidine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CC(N)=O	2769.1	Semi standard non polar	33892256
Asparaginylhistidine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2819.3	Semi standard non polar	33892256
Asparaginylhistidine,1TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2820.6	Semi standard non polar	33892256
Asparaginylhistidine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC1=C[NH]C=N1)C(=O)O	2709.4	Semi standard non polar	33892256
Asparaginylhistidine,1TMS,isomer #5	C[Si](C)(C)N1C=NC(C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O)=C1	2878.8	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2783.5	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2516.9	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2728.3	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2689.3	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2921.7	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2709.3	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2824.3	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2598.0	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2820.0	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2583.3	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@@H](N)CC(N)=O	2856.3	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@@H](N)CC(N)=O	2499.9	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2702.8	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2503.3	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2859.2	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2763.9	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2880.4	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2730.0	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2743.2	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2608.4	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2881.8	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2634.9	Standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2874.5	Semi standard non polar	33892256
Asparaginylhistidine,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2757.6	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2832.6	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2659.2	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2887.5	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2838.8	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2747.8	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2737.1	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2926.7	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2755.3	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2827.0	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2720.7	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #14	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2997.2	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #14	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2773.6	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2840.8	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2665.4	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2773.2	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2768.8	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2988.0	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2794.4	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2844.5	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2720.4	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2853.0	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2652.7	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2722.9	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2559.2	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2868.0	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2570.6	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2851.3	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2670.0	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2710.0	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2623.8	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2897.0	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2627.3	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2817.3	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2569.7	Standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2865.9	Semi standard non polar	33892256
Asparaginylhistidine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2820.0	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2847.2	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2749.7	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2817.2	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2693.9	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2947.1	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2912.9	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2807.6	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2823.8	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2968.8	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2850.4	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #14	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2816.2	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #14	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2829.5	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2996.5	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2867.2	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2863.6	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2782.3	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2951.4	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2796.4	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2892.9	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2831.1	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2842.2	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2767.9	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2730.3	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2694.7	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2909.1	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2702.3	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2975.1	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2721.4	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2848.8	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2689.1	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2812.4	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2647.2	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2944.9	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2743.9	Standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2771.1	Semi standard non polar	33892256
Asparaginylhistidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2730.2	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2939.5	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2868.9	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #10	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3070.5	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #10	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2975.7	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2929.0	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2895.1	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2952.7	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2902.0	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2814.3	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2789.5	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2938.8	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2808.9	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2851.5	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2799.4	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2965.2	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2829.2	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2859.6	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2758.7	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2965.7	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2783.7	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2888.1	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2812.8	Standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2917.4	Semi standard non polar	33892256
Asparaginylhistidine,5TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2934.1	Standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3071.3	Semi standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2940.7	Standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2983.3	Semi standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2898.5	Standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2926.5	Semi standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2875.8	Standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2976.9	Semi standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2886.3	Standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	3065.9	Semi standard non polar	33892256
Asparaginylhistidine,6TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	3015.8	Standard non polar	33892256
Asparaginylhistidine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3118.9	Semi standard non polar	33892256
Asparaginylhistidine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3004.3	Standard non polar	33892256
Asparaginylhistidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CC(N)=O	3000.1	Semi standard non polar	33892256
Asparaginylhistidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	3011.5	Semi standard non polar	33892256
Asparaginylhistidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	3032.4	Semi standard non polar	33892256
Asparaginylhistidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC1=C[NH]C=N1)C(=O)O	2977.7	Semi standard non polar	33892256
Asparaginylhistidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O)=C1	3095.7	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3225.1	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2946.8	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3188.5	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3049.4	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3390.8	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3038.6	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3311.3	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2969.9	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3242.9	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2974.1	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@@H](N)CC(N)=O	3324.8	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@@H](N)CC(N)=O	2898.9	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	3196.0	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2927.8	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	3251.8	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	3104.4	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3306.0	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3097.3	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3199.9	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3006.0	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3336.7	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3020.6	Standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3284.3	Semi standard non polar	33892256
Asparaginylhistidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3109.5	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3467.6	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3184.8	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3552.5	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3319.4	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3413.4	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3216.6	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3603.7	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3254.7	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	3494.5	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	3243.4	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3667.0	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3290.7	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3557.1	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3204.8	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	3439.1	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	3268.6	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3642.6	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3293.5	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3545.6	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3223.5	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.3	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.5	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3417.3	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.8	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3551.5	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3153.7	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3490.7	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.0	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3380.7	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.4	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3565.5	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3168.1	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	3514.2	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	3134.8	Standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	3502.0	Semi standard non polar	33892256
Asparaginylhistidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	3325.0	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3677.2	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3402.9	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3697.5	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.8	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)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	3804.0	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)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	3531.5	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3652.4	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3439.9	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3836.4	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3502.0	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)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	3696.9	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)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	3435.0	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3882.3	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3497.1	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3746.6	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3409.0	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3846.7	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3448.9	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3779.5	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3458.2	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)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	3747.2	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)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	3396.8	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3587.5	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3328.2	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3764.6	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3366.7	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3856.0	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.9	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](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	3714.7	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](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	3358.1	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3718.2	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.6	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3791.3	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.5	Standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](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	3630.1	Semi standard non polar	33892256
Asparaginylhistidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](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	3381.0	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](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	3999.9	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](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	3604.6	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4139.2	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3728.7	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3976.1	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3655.6	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4036.8	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3654.0	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3827.3	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.8	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3976.2	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3609.0	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)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	3893.4	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)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	3545.8	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4049.9	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3604.3	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.0	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.9	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@H](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	4033.7	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@H](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	3590.6	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@@H](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	3948.4	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@@H](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	3604.0	Standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](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@@H](CC1=C[NH]C=N1)C(=O)O	3974.7	Semi standard non polar	33892256
Asparaginylhistidine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](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@@H](CC1=C[NH]C=N1)C(=O)O	3654.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylhistidine 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 - Asparaginylhistidine 10V, Positive-QTOF	splash10-0uki-2190000000-c705d8893b53e7ae1963	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 20V, Positive-QTOF	splash10-00dr-9460000000-0f821397ca8b8bac9feb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 40V, Positive-QTOF	splash10-006x-9100000000-c983c078a3e652ee2255	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 10V, Negative-QTOF	splash10-0gb9-0190000000-1a68c46626bb354b98ec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 20V, Negative-QTOF	splash10-0udl-7890000000-66e3597b81a3b4ec1ea2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 40V, Negative-QTOF	splash10-0006-9400000000-e6b52eda8cf46a22f023	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 10V, Positive-QTOF	splash10-0uk9-0090000000-0f4b3661b47935722c78	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 20V, Positive-QTOF	splash10-00di-9820000000-00800c48f3312b818091	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 40V, Positive-QTOF	splash10-01x4-9300000000-5be6d198a7f34682fe96	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 10V, Negative-QTOF	splash10-014i-0090000000-c9244c4644f32c3d1b70	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 20V, Negative-QTOF	splash10-0r00-5910000000-3887f4f687fd7a4714e5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhistidine 40V, Negative-QTOF	splash10-07vl-9500000000-31e1581bb114d5996297	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

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

FDB111790

KNApSAcK ID

Not Available

Chemspider ID

8010864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9835143

PDB ID

Not Available

ChEBI ID

73424

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 Asparaginylhistidine (HMDB0028733)

MOL for HMDB0028733 (Asparaginylhistidine)

3D MOL for HMDB0028733 (Asparaginylhistidine)

3D SDF for HMDB0028733 (Asparaginylhistidine)

3D-SDF for HMDB0028733 (Asparaginylhistidine)

PDB for HMDB0028733 (Asparaginylhistidine)

3D PDB for HMDB0028733 (Asparaginylhistidine)

SMILES for HMDB0028733 (Asparaginylhistidine)

INCHI for HMDB0028733 (Asparaginylhistidine)

Structure for HMDB0028733 (Asparaginylhistidine)

3D Structure for HMDB0028733 (Asparaginylhistidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra