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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:54 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028895

Secondary Accession Numbers

HMDB28895

Metabolite Identification

Common Name

Histidylthreonine

Description

Histidylthreonine is a dipeptide composed of histidine and threonine. 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

HMDB0028895
     RDKit          3D
Histidylthreonine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.3976   -0.7026    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.2291    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2543    1.5587    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.0187   -0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7730    0.2107    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.7905    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.9497    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.5247    1.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2342   -1.7221    1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.6375    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.5860   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.4119   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.0703   -2.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    1.1337   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.5445   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.7279   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.4895   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    0.5826   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.6859    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -1.7182    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -0.2580    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    0.1007   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    1.6158    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.1181   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.1715    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.3735    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.5570    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -2.5198    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    1.6225    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.6932    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.3662   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.6316   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.6638   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    0.8512   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  4 24  1  6
  5 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 18 34  1  0
M  END


  Mrv1652304062013492D          

 18 18  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  1  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
10001.029610001.4397    0.0000 O   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
10002.4555 9998.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  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  2  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0028895

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O4/c1-5(15)8(10(17)18)14-9(16)7(11)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1

> <INCHI_KEY>
WRPDZHJNLYNFFT-DTLFHODZSA-N

> <FORMULA>
C10H16N4O4

> <MOLECULAR_WEIGHT>
256.262

> <EXACT_MASS>
256.117155011

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.97538276425542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.384670402499853

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.386046929870972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308471528468107

> <JCHEM_PKA_STRONGEST_BASIC>
7.838430511758608

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
60.7532

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028895
     RDKit          3D
Histidylthreonine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.3976   -0.7026    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.2291    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2543    1.5587    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.0187   -0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7730    0.2107    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.7905    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.9497    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.5247    1.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2342   -1.7221    1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.6375    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.5860   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.4119   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.0703   -2.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    1.1337   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.5445   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.7279   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.4895   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    0.5826   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.6859    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -1.7182    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -0.2580    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    0.1007   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    1.6158    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.1181   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.1715    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.3735    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.5570    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -2.5198    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    1.6225    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.6932    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.3662   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.6316   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.6638   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    0.8512   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  4 24  1  6
  5 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 18 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    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    8668.5898669.354   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8671.2568669.351   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8671.2508664.733   0.000  0.00  0.00           O+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   18                                                  
CONECT    7    6                                                            
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    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0028895
HETATM    1  C1  UNL     1      -3.398  -0.703   1.623  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.231   0.229   0.453  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.254   1.559   0.873  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.962  -0.019  -0.322  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.773   0.211   0.416  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.195  -0.791   0.744  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.075  -1.950   0.322  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.410  -0.525   1.506  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.234  -1.722   1.528  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.228   0.637   1.094  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.753   0.586  -0.282  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.614  -0.412  -1.196  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.242  -0.070  -2.352  1.00  0.00           N  
HETATM   14  C9  UNL     1       3.768   1.134  -2.154  1.00  0.00           C  
HETATM   15  N4  UNL     1       3.487   1.545  -0.922  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.063   0.728  -1.583  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.149   1.490  -1.931  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.170   0.583  -2.378  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.459  -0.686   1.945  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.054  -1.718   1.431  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.820  -0.258   2.484  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.075   0.101  -0.257  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.212   1.616   1.865  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.981  -1.118  -0.586  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.559   1.172   0.760  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.113  -0.374   2.579  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.124  -1.557   2.048  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.688  -2.520   1.921  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.731   1.623   1.284  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.148   0.693   1.755  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.113  -1.366  -1.125  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.311  -0.632  -3.237  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.339   1.664  -2.927  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.265   0.851  -3.330  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23
CONECT    4    5   16   24
CONECT    5    6   25
CONECT    6    7    7    8
CONECT    8    9   10   26
CONECT    9   27   28
CONECT   10   11   29   30
CONECT   11   12   12   15
CONECT   12   13   31
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   16   17   17   18
CONECT   18   34
END

HMDB0028895
     RDKit          3D
Histidylthreonine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.3976   -0.7026    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.2291    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2543    1.5587    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.0187   -0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7730    0.2107    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.7905    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.9497    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.5247    1.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2342   -1.7221    1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.6375    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.5860   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.4119   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.0703   -2.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    1.1337   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.5445   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.7279   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.4895   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    0.5826   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.6859    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -1.7182    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -0.2580    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    0.1007   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    1.6158    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -1.1181   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.1715    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.3735    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.5570    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -2.5198    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    1.6225    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.6932    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.3662   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.6316   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.6638   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    0.8512   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  4 24  1  6
  5 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-T Dipeptide	HMDB
HT Dipeptide	HMDB
His-THR	HMDB
Histidine threonine dipeptide	HMDB
Histidine-threonine dipeptide	HMDB
Histidinyl-threonine	HMDB
Histidinylthreonine	HMDB
Histidyl-threonine	HMDB
L-His-L-THR	HMDB
L-Histidinyl-L-threonine	HMDB
L-Histidyl-L-threonine	HMDB
N-Histidinylthreonine	HMDB
N-Histidylthreonine	HMDB
N-L-Histidinyl-L-threonine	HMDB
N-L-Histidyl-L-threonine	HMDB
Histidylthreonine	HMDB

Chemical Formula

C₁₀H₁₆N₄O₄

Average Molecular Weight

256.262

Monoisotopic Molecular Weight

256.117155011

IUPAC Name

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

Traditional Name

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

CAS Registry Number

142879-28-5

SMILES

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

InChI Identifier

InChI=1S/C10H16N4O4/c1-5(15)8(10(17)18)14-9(16)7(11)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028895)

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	-4.54	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	21 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.75 m³·mol⁻¹	ChemAxon
Polarizability	24.98 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]+	159.498	30932474
DeepCCS	[M-H]-	157.14	30932474
DeepCCS	[M-2H]-	190.859	30932474
DeepCCS	[M+Na]+	166.086	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.	1.66 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9085 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	465.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	375.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	33.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.0 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	235.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1014.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	566.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.1 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	641.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	700.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	762.2 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	437.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	3479.8	Standard polar	33892256
Histidylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	2243.4	Standard non polar	33892256
Histidylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	2634.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylthreonine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2461.2	Semi standard non polar	33892256
Histidylthreonine,1TMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2426.5	Semi standard non polar	33892256
Histidylthreonine,1TMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2482.9	Semi standard non polar	33892256
Histidylthreonine,1TMS,isomer #4	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2321.5	Semi standard non polar	33892256
Histidylthreonine,1TMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2511.2	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2430.8	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #10	C[C@@H](O)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2560.9	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2429.1	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2496.4	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2373.0	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2538.8	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2469.0	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #6	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2335.7	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #7	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2544.1	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2376.6	Semi standard non polar	33892256
Histidylthreonine,2TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2551.3	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2475.4	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2425.5	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #10	C[C@@H](O)[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	2530.4	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #10	C[C@@H](O)[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	2529.7	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #11	C[C@@H](O)[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	2452.6	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #11	C[C@@H](O)[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	2432.5	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #12	C[C@@H](O)[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	2483.6	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #12	C[C@@H](O)[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	2484.0	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #13	C[C@@H](O)[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	2466.9	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #13	C[C@@H](O)[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	2577.3	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #14	C[C@@H](O)[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	2681.6	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #14	C[C@@H](O)[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	2553.0	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2391.0	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2358.3	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2551.5	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2363.2	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2427.2	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2470.8	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2582.2	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2453.0	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2551.5	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2544.3	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2499.6	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2425.1	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #8	C[C@@H](O)[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	2380.7	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #8	C[C@@H](O)[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	2464.2	Standard non polar	33892256
Histidylthreonine,3TMS,isomer #9	C[C@@H](O)[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	2577.0	Semi standard non polar	33892256
Histidylthreonine,3TMS,isomer #9	C[C@@H](O)[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	2424.8	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2455.8	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2480.7	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #10	C[C@@H](O)[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	2682.4	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #10	C[C@@H](O)[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	2575.7	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #11	C[C@@H](O)[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	2598.4	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #11	C[C@@H](O)[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	2639.1	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2592.1	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2458.5	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2534.1	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2532.1	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2504.6	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2453.8	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)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	2551.6	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)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	2525.0	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)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	2534.3	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)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	2591.4	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)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	2692.7	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)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	2594.0	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #8	C[C@@H](O)[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	2509.6	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #8	C[C@@H](O)[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	2514.4	Standard non polar	33892256
Histidylthreonine,4TMS,isomer #9	C[C@@H](O)[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	2509.9	Semi standard non polar	33892256
Histidylthreonine,4TMS,isomer #9	C[C@@H](O)[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	2580.6	Standard non polar	33892256
Histidylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2576.4	Semi standard non polar	33892256
Histidylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2544.0	Standard non polar	33892256
Histidylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2615.3	Semi standard non polar	33892256
Histidylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2591.8	Standard non polar	33892256
Histidylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2694.9	Semi standard non polar	33892256
Histidylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2599.4	Standard non polar	33892256
Histidylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2678.4	Semi standard non polar	33892256
Histidylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2670.2	Standard non polar	33892256
Histidylthreonine,5TMS,isomer #5	C[C@@H](O)[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	2648.4	Semi standard non polar	33892256
Histidylthreonine,5TMS,isomer #5	C[C@@H](O)[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	2662.3	Standard non polar	33892256
Histidylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2738.1	Semi standard non polar	33892256
Histidylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2681.6	Standard non polar	33892256
Histidylthreonine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2690.8	Semi standard non polar	33892256
Histidylthreonine,1TBDMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2670.5	Semi standard non polar	33892256
Histidylthreonine,1TBDMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	2693.0	Semi standard non polar	33892256
Histidylthreonine,1TBDMS,isomer #4	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2588.8	Semi standard non polar	33892256
Histidylthreonine,1TBDMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2782.8	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2898.0	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #10	C[C@@H](O)[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	2999.4	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #11	C[C@@H](O)[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	2934.6	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	2924.5	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2862.6	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3030.2	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #5	C[C@@H](O)[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	2911.4	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #6	C[C@@H](O)[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	2838.8	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #7	C[C@@H](O)[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	3016.8	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #8	C[C@@H](O)[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	2850.3	Semi standard non polar	33892256
Histidylthreonine,2TBDMS,isomer #9	C[C@@H](O)[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	3026.1	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3124.2	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3002.0	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #10	C[C@@H](O)[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	3234.8	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #10	C[C@@H](O)[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	3084.8	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #11	C[C@@H](O)[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	3141.0	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #11	C[C@@H](O)[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	2999.6	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #12	C[C@@H](O)[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	3193.2	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #12	C[C@@H](O)[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	3048.8	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #13	C[C@@H](O)[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	3153.8	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #13	C[C@@H](O)[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	3125.4	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #14	C[C@@H](O)[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	3367.3	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #14	C[C@@H](O)[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	3084.7	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3084.8	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	2939.5	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3234.2	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	2945.3	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3108.8	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3031.1	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	3244.1	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	3033.2	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	3242.2	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	3094.1	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	3202.0	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	2985.3	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #8	C[C@@H](O)[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	3067.5	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #8	C[C@@H](O)[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	3029.4	Standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #9	C[C@@H](O)[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	3230.3	Semi standard non polar	33892256
Histidylthreonine,3TBDMS,isomer #9	C[C@@H](O)[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	3014.5	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3291.8	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3156.9	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #10	C[C@@H](O)[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	3561.7	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #10	C[C@@H](O)[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	3282.9	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #11	C[C@@H](O)[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	3502.9	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #11	C[C@@H](O)[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	3320.6	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3426.0	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3182.6	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3453.2	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3205.4	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3387.3	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3161.1	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	3436.6	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	3233.3	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	3410.3	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	3264.5	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	3596.0	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	3282.9	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #8	C[C@@H](O)[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	3374.7	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #8	C[C@@H](O)[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	3236.4	Standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #9	C[C@@H](O)[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	3375.7	Semi standard non polar	33892256
Histidylthreonine,4TBDMS,isomer #9	C[C@@H](O)[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	3269.7	Standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3588.6	Semi standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3393.7	Standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3640.7	Semi standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3394.8	Standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3753.8	Semi standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3435.7	Standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3747.0	Semi standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3495.0	Standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #5	C[C@@H](O)[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)[Si](C)(C)C(C)(C)C	3687.2	Semi standard non polar	33892256
Histidylthreonine,5TBDMS,isomer #5	C[C@@H](O)[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)[Si](C)(C)C(C)(C)C	3504.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylthreonine 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 - Histidylthreonine 10V, Negative-QTOF	splash10-0a4i-0390000000-dbc1189f5306636b6f90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylthreonine 20V, Negative-QTOF	splash10-05po-2910000000-dc377a6d091d187d5556	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylthreonine 40V, Negative-QTOF	splash10-0006-9200000000-7796182d9213aa496b09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylthreonine 10V, Positive-QTOF	splash10-03dr-0960000000-86d400dad04dc41d16ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylthreonine 20V, Positive-QTOF	splash10-03di-3900000000-ccd62ccf8ce8c01d82be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylthreonine 40V, Positive-QTOF	splash10-03di-9800000000-3b0a1f4ca6604c618d6a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111924

KNApSAcK ID

Not Available

Chemspider ID

8053970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9878293

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 Histidylthreonine (HMDB0028895)

MOL for HMDB0028895 (Histidylthreonine)

3D MOL for HMDB0028895 (Histidylthreonine)

3D SDF for HMDB0028895 (Histidylthreonine)

3D-SDF for HMDB0028895 (Histidylthreonine)

PDB for HMDB0028895 (Histidylthreonine)

3D PDB for HMDB0028895 (Histidylthreonine)

SMILES for HMDB0028895 (Histidylthreonine)

INCHI for HMDB0028895 (Histidylthreonine)

Structure for HMDB0028895 (Histidylthreonine)

3D Structure for HMDB0028895 (Histidylthreonine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra