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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:51 UTC

Update Date

2021-09-14 15:37:01 UTC

HMDB ID

HMDB0028880

Secondary Accession Numbers

HMDB28880

Metabolite Identification

Common Name

Histidylasparagine

Description

Histidylasparagine is a dipeptide composed of histidine 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

HMDB0028880
     RDKit          3D
Histidylasparagine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.8718   -0.5034    0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.5894    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.7350    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.6618    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.8616   -0.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0320   -0.2019   -0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.4916   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.2223    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -1.6158   -0.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3837   -2.3060   -1.5595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.2002   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.4697   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.8945    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1809    1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    0.0043    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.0002    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    2.1526   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    2.2971   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    3.2725    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -0.1086    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.8537   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.5034    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    0.4623    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.0492   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.8809   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -2.2948    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -2.7463   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.8392   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.1333   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.6121   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.6509   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.1161    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -0.1436    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.3965    0.1083 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  1  0
 15 16  2  0
  5 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  6
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 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

  Mrv1652304062013472D          

 19 19  0  0  0  0            999 V2000
 9998.544610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2591 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.973510000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6882 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.402210000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1163 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.830310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5464 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.830310000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.402210000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.116310001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.688210001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.973510000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2591 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.158810000.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4914 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7463 9998.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5713 9998.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8262 9999.6163    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  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 18 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028880

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/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>
WSDOHRLQDGAOGU-BQBZGAKWSA-N

> <FORMULA>
C10H15N5O4

> <MOLECULAR_WEIGHT>
269.261

> <EXACT_MASS>
269.112403983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.499256413845053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-5.203258611948393

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.682764095626688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2614918066598313

> <JCHEM_PKA_STRONGEST_BASIC>
7.8384933250054

> <JCHEM_POLAR_SURFACE_AREA>
164.18999999999997

> <JCHEM_REFRACTIVITY>
62.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028880
     RDKit          3D
Histidylasparagine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.8718   -0.5034    0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.5894    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.7350    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.6618    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.8616   -0.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0320   -0.2019   -0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.4916   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.2223    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -1.6158   -0.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3837   -2.3060   -1.5595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.2002   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.4697   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.8945    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1809    1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    0.0043    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.0002    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    2.1526   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    2.2971   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    3.2725    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -0.1086    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.8537   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.5034    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    0.4623    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.0492   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.8809   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -2.2948    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -2.7463   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.8392   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.1333   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.6121   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.6509   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.1161    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -0.1436    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.3965    0.1083 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  1  0
 15 16  2  0
  5 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  6
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 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    8663.9508666.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.2848665.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.6178666.703   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8667.9518665.933   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.2848666.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.6178665.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.9508666.703   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8673.2878665.933   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    8671.9508668.244   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8669.2848668.244   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8670.6178669.015   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8667.9518669.015   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.6178668.244   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0    8665.2848664.393   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0    8661.3638666.856   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8660.1178665.950   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8660.5938664.486   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8662.1338664.486   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.6098665.950   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3                                                            
CONECT   14    2                                                            
CONECT   15   16   19                                                       
CONECT   16   17   15                                                       
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    HMDB0028880
HETATM    1  N1  UNL     1      -4.872  -0.503   0.488  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.492  -0.589   0.831  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.003  -1.735   0.972  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.673   0.662   1.012  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.916   0.862  -0.261  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.032  -0.202  -0.619  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.227  -0.492  -0.062  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.681   0.222   0.862  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.084  -1.616  -0.502  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.384  -2.306  -1.559  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.423  -1.200  -1.022  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.243  -0.470  -0.033  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.264   0.894   0.161  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.137   1.181   1.153  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.646   0.004   1.563  1.00  0.00           C  
HETATM   16  N5  UNL     1       4.103  -1.000   0.842  1.00  0.00           N  
HETATM   17  C10 UNL     1      -1.173   2.153  -0.182  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.036   2.297  -0.445  1.00  0.00           O  
HETATM   19  O4  UNL     1      -1.889   3.272   0.214  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.605  -0.109   1.113  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.198  -0.854  -0.450  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.322   1.503   1.253  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.031   0.462   1.882  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.677   1.049  -1.076  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.328  -0.881  -1.399  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.230  -2.295   0.357  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.493  -2.746  -1.281  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.419  -1.839  -2.465  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.950  -2.133  -1.334  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.291  -0.612  -1.958  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.703   1.651  -0.360  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.388   2.116   1.545  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.368  -0.144   2.334  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.874   3.396   0.108  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    4
CONECT    4    5   22   23
CONECT    5    6   17   24
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   11   26
CONECT   10   27   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

HMDB0028880
     RDKit          3D
Histidylasparagine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.8718   -0.5034    0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.5894    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.7350    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.6618    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.8616   -0.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0320   -0.2019   -0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.4916   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.2223    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -1.6158   -0.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3837   -2.3060   -1.5595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.2002   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.4697   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.8945    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1809    1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    0.0043    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.0002    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    2.1526   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    2.2971   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    3.2725    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -0.1086    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.8537   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.5034    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    0.4623    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.0492   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.8809   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -2.2948    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -2.7463   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.8392   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.1333   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.6121   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.6509   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.1161    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -0.1436    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.3965    0.1083 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  1  0
 15 16  2  0
  5 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  6
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 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
H-N Dipeptide	HMDB
HN Dipeptide	HMDB
His-asn	HMDB
Histidine asparagine dipeptide	HMDB
Histidine-asparagine dipeptide	HMDB
Histidinyl-asparagine	HMDB
Histidinylasparagine	HMDB
Histidyl-asparagine	HMDB
L-His-L-asn	HMDB
L-Histidinyl-L-asparagine	HMDB
L-Histidyl-L-asparagine	HMDB
N2-Histidinylasparagine	HMDB
N2-Histidylasparagine	HMDB
N2-L-Histidinyl-L-asparagine	HMDB
N2-L-Histidyl-L-asparagine	HMDB
Histidylasparagine	HMDB

Chemical Formula

C₁₀H₁₅N₅O₄

Average Molecular Weight

269.261

Monoisotopic Molecular Weight

269.112403983

IUPAC Name

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-carbamoylpropanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-carbamoylpropanoic acid

CAS Registry Number

158691-82-8

SMILES

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

InChI Identifier

InChI=1S/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/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

WSDOHRLQDGAOGU-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 or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Primary carboxylic acid amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028880)

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	-5.04	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.08 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	7.84	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	25.5 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]+	159.16	30932474
DeepCCS	[M-H]-	156.802	30932474
DeepCCS	[M-2H]-	189.712	30932474
DeepCCS	[M+Na]+	165.253	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylasparagine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(N)=O)C(O)=O	3499.4	Standard polar	33892256
Histidylasparagine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(N)=O)C(O)=O	2483.1	Standard non polar	33892256
Histidylasparagine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(N)=O)C(O)=O	3054.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylasparagine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2774.9	Semi standard non polar	33892256
Histidylasparagine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O	2841.6	Semi standard non polar	33892256
Histidylasparagine,1TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2835.7	Semi standard non polar	33892256
Histidylasparagine,1TMS,isomer #4	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O)=C1	2900.9	Semi standard non polar	33892256
Histidylasparagine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC(N)=O)C(=O)O	2709.9	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2840.8	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2570.3	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2721.8	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2685.0	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2941.9	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2700.7	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC(N)=O)C(=O)O	2823.4	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC(N)=O)C(=O)O	2583.2	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2800.6	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2559.1	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2703.1	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2500.0	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2871.3	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2521.2	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2874.1	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2763.3	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2903.8	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2705.5	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O	2920.5	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O	2628.5	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2755.9	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2600.4	Standard non polar	33892256
Histidylasparagine,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2910.7	Semi standard non polar	33892256
Histidylasparagine,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2747.2	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2856.0	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2675.2	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2748.3	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2748.7	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2958.2	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2757.8	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2912.5	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2820.5	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	3040.7	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2769.0	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(N)=O)C(=O)O	2840.9	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(N)=O)C(=O)O	2714.1	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2848.9	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2654.4	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2776.4	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #16	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2767.3	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	3021.1	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2802.5	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2834.5	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2712.1	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1	2861.5	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1	2662.7	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)[Si](C)(C)C	2712.0	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)[Si](C)(C)C	2612.4	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2906.4	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2624.5	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2860.8	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2666.5	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2892.2	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2596.7	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2736.2	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2571.6	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2809.1	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2563.4	Standard non polar	33892256
Histidylasparagine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2907.0	Semi standard non polar	33892256
Histidylasparagine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2824.2	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2862.3	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2761.6	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2820.9	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2648.9	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2988.4	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2900.6	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3008.0	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2854.6	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2816.8	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2837.8	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #14	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C	2859.2	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #14	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C	2786.0	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2823.1	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2832.3	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3044.2	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2868.1	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(N)=O)C(=O)O	2966.1	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(N)=O)C(=O)O	2797.2	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2884.6	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2826.8	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2736.8	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2711.5	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2927.9	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2704.6	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2864.0	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2759.4	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #5	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=C[NH]C=N1)[Si](C)(C)C	2783.6	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #5	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=C[NH]C=N1)[Si](C)(C)C	2719.3	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #6	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=CN([Si](C)(C)C)C=N1	2952.0	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #6	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=CN([Si](C)(C)C)C=N1	2748.7	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2807.6	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2684.9	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2864.3	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2698.0	Standard non polar	33892256
Histidylasparagine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2995.0	Semi standard non polar	33892256
Histidylasparagine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2741.1	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2958.5	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2861.8	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #10	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3116.3	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #10	C[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2976.4	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2929.8	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2897.9	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2963.1	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2907.4	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2950.1	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2814.8	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	2829.9	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	2806.1	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C	2847.8	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C	2761.7	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2861.7	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2802.4	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2996.3	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2831.1	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #7	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=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2887.1	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #7	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=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2806.5	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2983.4	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2792.5	Standard non polar	33892256
Histidylasparagine,5TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)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	2929.4	Semi standard non polar	33892256
Histidylasparagine,5TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)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	2936.2	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3002.7	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2901.9	Standard non polar	33892256
Histidylasparagine,6TMS,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](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3099.2	Semi standard non polar	33892256
Histidylasparagine,6TMS,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](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2943.8	Standard non polar	33892256
Histidylasparagine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)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	2933.4	Semi standard non polar	33892256
Histidylasparagine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)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	2879.1	Standard non polar	33892256
Histidylasparagine,6TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2992.3	Semi standard non polar	33892256
Histidylasparagine,6TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2889.5	Standard non polar	33892256
Histidylasparagine,6TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	3081.6	Semi standard non polar	33892256
Histidylasparagine,6TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	3017.6	Standard non polar	33892256
Histidylasparagine,7TMS,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=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3143.3	Semi standard non polar	33892256
Histidylasparagine,7TMS,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=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3007.1	Standard non polar	33892256
Histidylasparagine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3014.0	Semi standard non polar	33892256
Histidylasparagine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O	3032.6	Semi standard non polar	33892256
Histidylasparagine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	3061.1	Semi standard non polar	33892256
Histidylasparagine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O)=C1	3128.5	Semi standard non polar	33892256
Histidylasparagine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC(N)=O)C(=O)O	2989.2	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3266.9	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2952.1	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3199.1	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3037.6	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3436.8	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3025.1	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC(N)=O)C(=O)O	3315.3	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC(N)=O)C(=O)O	2954.8	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3244.6	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2983.3	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3205.6	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2928.2	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3338.5	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2910.4	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	3281.8	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	3106.5	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3333.9	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3077.1	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O	3368.8	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O	3019.4	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3218.1	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3000.0	Standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3324.7	Semi standard non polar	33892256
Histidylasparagine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3105.1	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3484.6	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3197.9	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.7	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3233.4	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	3638.8	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	3261.5	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3587.3	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3305.4	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3715.5	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3292.0	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(N)=O)C(=O)O	3504.7	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(N)=O)C(=O)O	3242.0	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3560.2	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3197.2	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3446.0	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3266.3	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3693.8	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3307.7	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3541.9	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3205.0	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1	3505.9	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1	3207.4	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3399.6	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3138.5	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3593.7	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3154.2	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.7	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.1	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3559.9	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3178.2	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3435.9	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3140.2	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3515.7	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3125.9	Standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3553.0	Semi standard non polar	33892256
Histidylasparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3332.1	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3701.6	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3412.6	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3722.5	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3348.6	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)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	3846.6	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)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	3524.4	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3884.3	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3511.0	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3664.4	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3451.8	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.6	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.8	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3707.1	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.9	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3933.0	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3500.2	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(N)=O)C(=O)O	3861.9	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(N)=O)C(=O)O	3451.7	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3780.1	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3451.9	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.7	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3339.2	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3779.8	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3370.9	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)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	3775.5	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)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	3390.0	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #5	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=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3645.6	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #5	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=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3370.1	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #6	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=CN([Si](C)(C)C(C)(C)C)C=N1	3820.3	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #6	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=CN([Si](C)(C)C(C)(C)C)C=N1	3418.5	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #7	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=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3705.8	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #7	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=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3340.4	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3731.4	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3367.0	Standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3882.1	Semi standard non polar	33892256
Histidylasparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3418.8	Standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4031.7	Semi standard non polar	33892256
Histidylasparagine,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=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3603.9	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4186.2	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3733.2	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3979.7	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3658.5	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4049.9	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3659.2	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3995.5	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3614.1	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3839.4	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3554.2	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #4	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=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.9	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #4	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=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.6	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #5	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=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3909.3	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #5	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=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.6	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4082.1	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3604.3	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #7	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=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3949.3	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #7	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=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3590.8	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4047.8	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(N)=O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.9	Standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)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	3988.7	Semi standard non polar	33892256
Histidylasparagine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)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	3657.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylasparagine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylasparagine 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 - Histidylasparagine 10V, Negative-QTOF	splash10-0v4i-0690000000-c57eb9e3d05aae8690fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylasparagine 20V, Negative-QTOF	splash10-01qi-7920000000-0ceb3bc2a506d2af3eb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylasparagine 40V, Negative-QTOF	splash10-0006-9100000000-b3ce8ba83d998bd479af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylasparagine 10V, Positive-QTOF	splash10-00di-0290000000-a18a77d753b6cfd9f5d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylasparagine 20V, Positive-QTOF	splash10-03di-3920000000-a89a0bf738aec90d6e82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylasparagine 40V, Positive-QTOF	splash10-03e9-9500000000-b3a084c30ee83f1cd7dd	2021-09-22	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

FDB111909

KNApSAcK ID

Not Available

Chemspider ID

8075731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9900076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Histidylasparagine (HMDB0028880)

MOL for HMDB0028880 (Histidylasparagine)

3D MOL for HMDB0028880 (Histidylasparagine)

3D SDF for HMDB0028880 (Histidylasparagine)

3D-SDF for HMDB0028880 (Histidylasparagine)

PDB for HMDB0028880 (Histidylasparagine)

3D PDB for HMDB0028880 (Histidylasparagine)

SMILES for HMDB0028880 (Histidylasparagine)

INCHI for HMDB0028880 (Histidylasparagine)

Structure for HMDB0028880 (Histidylasparagine)

3D Structure for HMDB0028880 (Histidylasparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra