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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:53 UTC

Update Date

2021-09-14 15:47:04 UTC

HMDB ID

HMDB0028890

Secondary Accession Numbers

HMDB28890

Metabolite Identification

Common Name

Histidyllysine

Description

Histidyllysine is a dipeptide composed of histidine and lysine. 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

HMDB0028890
     RDKit          3D
Histidyllysine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -5.7536    1.4115   -0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4418    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.7484    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.2363    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.2225    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -1.1569    0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701   -1.0235   -0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.6869   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.4906    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.5635   -1.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7619   -0.9025   -2.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    0.8267   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    1.1691   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.9158   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.3557    0.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.8599    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.7608    0.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.5651    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -3.3731   -0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -3.0301    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.5985    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.2088   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.5119   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -0.5780    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.7685    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    0.7497    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.2600    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.0524    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8197    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5043   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.9541    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.1837   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.3124   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.9433   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.4822   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.5858   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.8959   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4467   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    1.3054    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    2.2961    2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -4.0108    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
 10 33  1  1
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
M  END


  Mrv1652304062013492D          

 20 20  0  0  0  0            999 V2000
 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9999.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0248 9999.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.742510000.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.4560 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.171610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.309310001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.494910000.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8275 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0824 9999.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9074 9999.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1623 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.743510001.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.458510001.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.029610001.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8856 9999.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.600510000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3145 9999.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028890

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

> <INCHI_KEY>
CZVQSYNVUHAILZ-UWVGGRQHSA-N

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.332

> <EXACT_MASS>
283.164439556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.84903607730932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]hexanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.9930869913234455

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.964532894053512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529047333775462

> <JCHEM_PKA_STRONGEST_BASIC>
10.206413513501248

> <JCHEM_POLAR_SURFACE_AREA>
147.12000000000003

> <JCHEM_REFRACTIVITY>
72.1029

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028890
     RDKit          3D
Histidyllysine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -5.7536    1.4115   -0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4418    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.7484    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.2363    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.2225    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -1.1569    0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701   -1.0235   -0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.6869   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.4906    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.5635   -1.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7619   -0.9025   -2.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    0.8267   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    1.1691   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.9158   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.3557    0.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.8599    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.7608    0.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.5651    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -3.3731   -0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -3.0301    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.5985    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.2088   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.5119   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -0.5780    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.7685    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    0.7497    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.2600    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.0524    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8197    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5043   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.9541    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.1837   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.3124   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.9433   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.4822   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.5858   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.8959   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4467   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    1.3054    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    2.2961    2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -4.0108    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
 10 33  1  1
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8664.5778667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.9118666.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2448667.042   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.5808666.273   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.9198667.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.2518666.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.5878667.042   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.2448668.582   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8665.9118664.732   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8661.9908667.196   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8660.7458666.291   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8661.2208664.826   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8662.7608664.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2368666.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.9218668.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8671.2568669.351   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8668.5898669.354   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8673.9208666.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8675.2548667.039   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8676.5878666.268   0.000  0.00  0.00           N+0
CONECT    1    2   14                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6   18                                                       
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10   11   14                                                       
CONECT   11   12   10                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    1                                                  
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19                                                       
CONECT   19   20   18                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0028890
HETATM    1  N1  UNL     1      -5.754   1.411  -0.070  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.679   0.442   0.084  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.910   0.748   1.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.774  -0.236   1.562  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.792  -0.222   0.453  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.622  -1.157   0.615  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.270  -1.024  -0.556  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.634  -0.687  -0.398  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.134  -0.491   0.730  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.491  -0.563  -1.594  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.762  -0.902  -2.809  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.047   0.827  -1.661  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.863   1.169  -0.484  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.229   0.916  -0.418  1.00  0.00           C  
HETATM   15  N4  UNL     1       5.652   1.356   0.768  1.00  0.00           N  
HETATM   16  C11 UNL     1       4.601   1.860   1.412  1.00  0.00           C  
HETATM   17  N5  UNL     1       3.502   1.761   0.678  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.077  -2.565   0.577  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.768  -3.373  -0.346  1.00  0.00           O  
HETATM   20  O3  UNL     1      -1.881  -3.030   1.604  1.00  0.00           O  
HETATM   21  H1  UNL     1      -6.260   1.599   0.800  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.324   1.209  -0.896  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.065   0.512  -0.816  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.105  -0.578   0.197  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.485   1.769   1.261  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.576   0.750   2.233  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.240  -1.260   1.619  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.323  -0.052   2.556  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.397   0.820   0.303  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.331  -0.504  -0.498  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.042  -0.954   1.526  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.137  -1.184  -1.482  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.311  -1.312  -1.504  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.789  -1.943  -2.954  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.250  -0.482  -3.644  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.234   1.586  -1.756  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.626   0.896  -2.611  1.00  0.00           H  
HETATM   38  H18 UNL     1       5.820   0.447  -1.198  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.632   1.305   1.110  1.00  0.00           H  
HETATM   40  H20 UNL     1       4.645   2.296   2.414  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.951  -4.011   1.847  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   18   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11   12   33
CONECT   11   34   35
CONECT   12   13   36   37
CONECT   13   14   14   17
CONECT   14   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   18   19   19   20
CONECT   20   41
END

HMDB0028890
     RDKit          3D
Histidyllysine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -5.7536    1.4115   -0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4418    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.7484    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.2363    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.2225    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -1.1569    0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701   -1.0235   -0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.6869   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.4906    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.5635   -1.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7619   -0.9025   -2.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    0.8267   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    1.1691   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.9158   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.3557    0.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.8599    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.7608    0.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.5651    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -3.3731   -0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -3.0301    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.5985    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    1.2088   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.5119   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -0.5780    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.7685    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    0.7497    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.2600    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.0524    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8197    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5043   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.9541    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.1837   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.3124   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.9433   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.4822   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.5858   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.8959   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4467   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    1.3054    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    2.2961    2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -4.0108    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
 10 33  1  1
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Histidinyl-lysine	ChEBI
HK	ChEBI
L-His-L-lys	ChEBI
N(2)-L-Histidyl-L-lysine	ChEBI
N(alpha)-L-Histidyl-L-lysine	ChEBI
N(a)-L-Histidyl-L-lysine	Generator
N(Α)-L-histidyl-L-lysine	Generator
H-K Dipeptide	HMDB
HK Dipeptide	HMDB
His-lys	HMDB
Histidine lysine dipeptide	HMDB
Histidine-lysine dipeptide	HMDB
Histidinyllysine	HMDB
Histidyl-lysine	HMDB
L-Histidinyl-L-lysine	HMDB
L-Histidyl-L-lysine	HMDB
N2-Histidinyllysine	HMDB
N2-Histidyllysine	HMDB
N2-L-Histidinyl-L-lysine	HMDB
N2-L-Histidyl-L-lysine	HMDB
Histidyllysine	ChEBI

Chemical Formula

C₁₂H₂₁N₅O₃

Average Molecular Weight

283.332

Monoisotopic Molecular Weight

283.164439556

IUPAC Name

(2S)-6-amino-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]hexanoic acid

Traditional Name

(2S)-6-amino-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]hexanoic acid

CAS Registry Number

37700-85-9

SMILES

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

InChI Identifier

InChI=1S/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

InChI Key

CZVQSYNVUHAILZ-UWVGGRQHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Histidine 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
Medium-chain fatty acid
Imidazolyl carboxylic acid derivative
Heterocyclic fatty acid
Amino fatty acid
Aralkylamine
Fatty acid
Fatty amide
Fatty acyl
Imidazole
Azole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:74052 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028890)

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	-4.4	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.91 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.1 m³·mol⁻¹	ChemAxon
Polarizability	29.85 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]+	172.702	30932474
DeepCCS	[M-H]-	170.344	30932474
DeepCCS	[M-2H]-	203.231	30932474
DeepCCS	[M+Na]+	178.795	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.	1.87 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2533 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	521.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	365.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	44.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.8 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	250.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1207.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	556.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.8 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	558.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1032.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	913.7 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	472.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	3447.0	Standard polar	33892256
Histidyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	2666.5	Standard non polar	33892256
Histidyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	2899.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidyllysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2758.2	Semi standard non polar	33892256
Histidyllysine,1TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2926.2	Semi standard non polar	33892256
Histidyllysine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O	2816.0	Semi standard non polar	33892256
Histidyllysine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCCCN)C(=O)O	2685.1	Semi standard non polar	33892256
Histidyllysine,1TMS,isomer #5	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O)=C1	2887.7	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2925.4	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2659.3	Standard non polar	33892256
Histidyllysine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN)C(=O)O	2915.8	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN)C(=O)O	2775.5	Standard non polar	33892256
Histidyllysine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2720.4	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2721.6	Standard non polar	33892256
Histidyllysine,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CCCCN)C(=O)O	2788.2	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CCCCN)C(=O)O	2668.5	Standard non polar	33892256
Histidyllysine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2825.5	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2657.5	Standard non polar	33892256
Histidyllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2682.6	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2585.5	Standard non polar	33892256
Histidyllysine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2861.8	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2605.6	Standard non polar	33892256
Histidyllysine,2TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2966.8	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2873.2	Standard non polar	33892256
Histidyllysine,2TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	3048.9	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2836.7	Standard non polar	33892256
Histidyllysine,2TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2809.6	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2755.5	Standard non polar	33892256
Histidyllysine,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	3022.9	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2778.7	Standard non polar	33892256
Histidyllysine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2898.4	Semi standard non polar	33892256
Histidyllysine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2818.6	Standard non polar	33892256
Histidyllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2936.7	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2787.2	Standard non polar	33892256
Histidyllysine,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2818.6	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2842.1	Standard non polar	33892256
Histidyllysine,3TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	3035.8	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2864.8	Standard non polar	33892256
Histidyllysine,3TMS,isomer #12	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3037.0	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #12	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2926.7	Standard non polar	33892256
Histidyllysine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2924.4	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2857.1	Standard non polar	33892256
Histidyllysine,3TMS,isomer #14	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	3172.9	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #14	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2896.0	Standard non polar	33892256
Histidyllysine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2904.5	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2797.9	Standard non polar	33892256
Histidyllysine,3TMS,isomer #16	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	3027.6	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #16	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2890.9	Standard non polar	33892256
Histidyllysine,3TMS,isomer #17	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](CCCCN)C(=O)O	2832.6	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #17	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](CCCCN)C(=O)O	2820.0	Standard non polar	33892256
Histidyllysine,3TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2842.2	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2772.6	Standard non polar	33892256
Histidyllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3025.8	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2767.5	Standard non polar	33892256
Histidyllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2790.6	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2700.2	Standard non polar	33892256
Histidyllysine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2992.2	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2718.1	Standard non polar	33892256
Histidyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2881.4	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2768.5	Standard non polar	33892256
Histidyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2906.7	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2708.6	Standard non polar	33892256
Histidyllysine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2708.6	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2679.7	Standard non polar	33892256
Histidyllysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2790.0	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2663.1	Standard non polar	33892256
Histidyllysine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3069.1	Semi standard non polar	33892256
Histidyllysine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2928.5	Standard non polar	33892256
Histidyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3032.6	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2862.0	Standard non polar	33892256
Histidyllysine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2820.0	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2756.9	Standard non polar	33892256
Histidyllysine,4TMS,isomer #11	C[Si](C)(C)N(CCCC[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	3153.3	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #11	C[Si](C)(C)N(CCCC[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	2999.0	Standard non polar	33892256
Histidyllysine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3156.6	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2957.7	Standard non polar	33892256
Histidyllysine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2958.0	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2917.2	Standard non polar	33892256
Histidyllysine,4TMS,isomer #14	C[Si](C)(C)NCCCC[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	2928.3	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #14	C[Si](C)(C)NCCCC[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	2885.9	Standard non polar	33892256
Histidyllysine,4TMS,isomer #15	C[Si](C)(C)NCCCC[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	2914.2	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #15	C[Si](C)(C)NCCCC[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	2923.7	Standard non polar	33892256
Histidyllysine,4TMS,isomer #16	C[Si](C)(C)NCCCC[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	3131.0	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #16	C[Si](C)(C)NCCCC[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	2969.3	Standard non polar	33892256
Histidyllysine,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3035.4	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2913.3	Standard non polar	33892256
Histidyllysine,4TMS,isomer #18	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](CCCCN)C(=O)O	2963.8	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #18	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](CCCCN)C(=O)O	2908.6	Standard non polar	33892256
Histidyllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[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	2791.6	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[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	2805.4	Standard non polar	33892256
Histidyllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[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	2993.2	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[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	2821.3	Standard non polar	33892256
Histidyllysine,4TMS,isomer #4	C[Si](C)(C)NCCCC[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	2962.2	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #4	C[Si](C)(C)NCCCC[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	2870.5	Standard non polar	33892256
Histidyllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2912.0	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2802.1	Standard non polar	33892256
Histidyllysine,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3105.0	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2848.5	Standard non polar	33892256
Histidyllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[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	2875.7	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[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	2777.2	Standard non polar	33892256
Histidyllysine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2844.4	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2799.7	Standard non polar	33892256
Histidyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2998.8	Semi standard non polar	33892256
Histidyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2852.4	Standard non polar	33892256
Histidyllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3139.4	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	2951.2	Standard non polar	33892256
Histidyllysine,5TMS,isomer #10	C[Si](C)(C)N(CCCC[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	3281.0	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #10	C[Si](C)(C)N(CCCC[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	3074.0	Standard non polar	33892256
Histidyllysine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3067.5	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2986.8	Standard non polar	33892256
Histidyllysine,5TMS,isomer #12	C[Si](C)(C)NCCCC[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	3030.2	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #12	C[Si](C)(C)NCCCC[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	3013.8	Standard non polar	33892256
Histidyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3103.8	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2916.4	Standard non polar	33892256
Histidyllysine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2951.4	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2880.1	Standard non polar	33892256
Histidyllysine,5TMS,isomer #4	C[Si](C)(C)NCCCC[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	2898.4	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #4	C[Si](C)(C)NCCCC[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	2867.8	Standard non polar	33892256
Histidyllysine,5TMS,isomer #5	C[Si](C)(C)NCCCC[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	2938.8	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #5	C[Si](C)(C)NCCCC[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	2895.8	Standard non polar	33892256
Histidyllysine,5TMS,isomer #6	C[Si](C)(C)NCCCC[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	3069.7	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #6	C[Si](C)(C)NCCCC[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	2945.0	Standard non polar	33892256
Histidyllysine,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3017.4	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	2893.1	Standard non polar	33892256
Histidyllysine,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)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	2970.9	Semi standard non polar	33892256
Histidyllysine,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCCCN)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	2899.2	Standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3096.5	Semi standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3009.5	Standard non polar	33892256
Histidyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3156.3	Semi standard non polar	33892256
Histidyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	2977.7	Standard non polar	33892256
Histidyllysine,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3261.2	Semi standard non polar	33892256
Histidyllysine,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3041.8	Standard non polar	33892256
Histidyllysine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3051.3	Semi standard non polar	33892256
Histidyllysine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2969.6	Standard non polar	33892256
Histidyllysine,6TMS,isomer #4	C[Si](C)(C)NCCCC[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	3056.7	Semi standard non polar	33892256
Histidyllysine,6TMS,isomer #4	C[Si](C)(C)NCCCC[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	2994.2	Standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3237.6	Semi standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3107.5	Standard non polar	33892256
Histidyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3288.0	Semi standard non polar	33892256
Histidyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([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	3090.8	Standard non polar	33892256
Histidyllysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3027.2	Semi standard non polar	33892256
Histidyllysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	3134.7	Semi standard non polar	33892256
Histidyllysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O	3032.0	Semi standard non polar	33892256
Histidyllysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCCCN)C(=O)O	2942.1	Semi standard non polar	33892256
Histidyllysine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O)=C1	3131.8	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3361.3	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3033.8	Standard non polar	33892256
Histidyllysine,2TBDMS,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](CCCCN)C(=O)O	3395.8	Semi standard non polar	33892256
Histidyllysine,2TBDMS,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](CCCCN)C(=O)O	3128.2	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3202.1	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3084.9	Standard non polar	33892256
Histidyllysine,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](CCCCN)C(=O)O	3307.8	Semi standard non polar	33892256
Histidyllysine,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](CCCCN)C(=O)O	3040.3	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3281.5	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3048.7	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3184.8	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2990.7	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3390.9	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2986.7	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	3386.5	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	3196.2	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3459.1	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3163.9	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3277.0	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3101.8	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3514.7	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3106.7	Standard non polar	33892256
Histidyllysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3356.9	Semi standard non polar	33892256
Histidyllysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3163.1	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[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	3585.3	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[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	3288.8	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[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	3494.2	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[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	3303.9	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[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	3741.4	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[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	3355.3	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[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	3709.9	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[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	3381.9	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3566.5	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3310.2	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCCC[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	3840.9	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCCC[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	3376.7	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[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	3609.9	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[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	3292.1	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #16	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](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3744.3	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #16	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](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3371.9	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #17	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](CCCCN)C(=O)O	3502.2	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #17	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](CCCCN)C(=O)O	3312.8	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #18	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](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3536.3	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #18	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](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3288.9	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3672.5	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3270.4	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[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	3480.7	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[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	3209.5	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[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	3682.8	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[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	3250.4	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.7	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3266.5	Standard non polar	33892256
Histidyllysine,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](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3594.1	Semi standard non polar	33892256
Histidyllysine,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](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3249.2	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.2	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.0	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3506.3	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3202.9	Standard non polar	33892256
Histidyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3694.6	Semi standard non polar	33892256
Histidyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3405.8	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3871.5	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3485.6	Standard non polar	33892256
Histidyllysine,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](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.6	Semi standard non polar	33892256
Histidyllysine,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](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.1	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCC[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	4007.3	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCC[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	3586.3	Standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4035.3	Semi standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3591.6	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3792.4	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3510.0	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCC[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	3818.7	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCC[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	3509.2	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[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	3817.2	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[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	3519.5	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[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	4069.9	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[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	3594.7	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #17	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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3905.5	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #17	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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3514.3	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #18	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](CCCCN)C(=O)O	3859.8	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #18	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](CCCCN)C(=O)O	3534.3	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[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	3666.1	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[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	3421.2	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[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	3862.8	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[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	3476.6	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[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	3900.2	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[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	3480.3	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	3766.7	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	3419.4	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	3990.2	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	3486.7	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[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	3776.7	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[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	3429.3	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)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	3727.1	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)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	3439.7	Standard non polar	33892256
Histidyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)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	3910.9	Semi standard non polar	33892256
Histidyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)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	3487.8	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	4201.2	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	3666.4	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCC[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	4360.8	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCC[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	3801.8	Standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4127.9	Semi standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3717.1	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[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	4156.5	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[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	3738.0	Standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4174.7	Semi standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3688.0	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([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	3983.1	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCCCN([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	3607.3	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[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	3948.6	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[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	3632.3	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[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	4021.0	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[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	3623.2	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[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	4203.2	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[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	3696.1	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	4096.1	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([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	3641.7	Standard non polar	33892256
Histidyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)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	4058.4	Semi standard non polar	33892256
Histidyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)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	3664.3	Standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4133.0	Semi standard non polar	33892256
Histidyllysine,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](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3710.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidyllysine 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 - Histidyllysine 10V, Negative-QTOF	splash10-001i-0090000000-d3913721f07093d01c99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyllysine 20V, Negative-QTOF	splash10-001l-8950000000-58b1ae27302d528859df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyllysine 40V, Negative-QTOF	splash10-0006-9000000000-44adbc14e2fbceb21d3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyllysine 10V, Positive-QTOF	splash10-02ar-0590000000-3ec505176002b77baf45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyllysine 20V, Positive-QTOF	splash10-03dr-5970000000-daa6f0f59e4237567549	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyllysine 40V, Positive-QTOF	splash10-03e9-9600000000-c2382afa80cc5ad3dcd9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBMET01483

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111919

KNApSAcK ID

Not Available

Chemspider ID

130667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148224

PDB ID

Not Available

ChEBI ID

74052

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

Adam M, Pohunkova H: [Collagen - its use as a biomaterial in orthopedics.]. Acta Chir Orthop Traumatol Cech. 1992;59(6):368-72. [PubMed:20438697 ]

Showing metabocard for Histidyllysine (HMDB0028890)

MOL for HMDB0028890 (Histidyllysine)

3D MOL for HMDB0028890 (Histidyllysine)

3D SDF for HMDB0028890 (Histidyllysine)

3D-SDF for HMDB0028890 (Histidyllysine)

PDB for HMDB0028890 (Histidyllysine)

3D PDB for HMDB0028890 (Histidyllysine)

SMILES for HMDB0028890 (Histidyllysine)

INCHI for HMDB0028890 (Histidyllysine)

Structure for HMDB0028890 (Histidyllysine)

3D Structure for HMDB0028890 (Histidyllysine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra