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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:51 UTC

Update Date

2021-09-14 15:37:01 UTC

HMDB ID

HMDB0028884

Secondary Accession Numbers

HMDB28884

Metabolite Identification

Common Name

Histidylglutamic acid

Description

Histidylglutamic acid is a dipeptide composed of histidine and glutamic acid. 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

HMDB0028884
     RDKit          3D
Histidylglutamic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.1907   -0.4526    2.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.1594    1.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.2336   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.1774   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.5297    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.2530    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    1.4156   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.3916   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.3648    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.1829    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.0023   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.5761   -0.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9413    0.5256   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    0.0374   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    1.2650   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.9155   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    1.5901    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -1.4189   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.4805   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.1465   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.7265    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -1.3094    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.2654    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.2756   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -1.3230   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -1.5236    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0392    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    2.2316   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.6820   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -1.1984    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    1.1994   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.1240    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.5700    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.6014   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    2.3832    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -2.2169   -2.7256 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8  4  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  1
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END


  Mrv1652304062013482D          

 20 20  0  0  0  0            999 V2000
 9998.182410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8969 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.611410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3263 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.040310000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7543 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.468410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1845 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.898510000.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1845 9998.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.040310000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.754310001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.326310001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611410000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8969 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.795810000.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1284 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3833 9998.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2083 9998.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4632 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
  1 20  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028884

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1

> <INCHI_KEY>
VHOLZZKNEBBHTH-YUMQZZPRSA-N

> <FORMULA>
C11H16N4O5

> <MOLECULAR_WEIGHT>
284.272

> <EXACT_MASS>
284.112069631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.300351722109003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-6.068284983673736

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.849403330661955

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.070871875148758

> <JCHEM_PKA_STRONGEST_BASIC>
7.838547488505104

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
65.58109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028884
     RDKit          3D
Histidylglutamic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.1907   -0.4526    2.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.1594    1.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.2336   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.1774   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.5297    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.2530    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    1.4156   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.3916   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.3648    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.1829    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.0023   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.5761   -0.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9413    0.5256   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    0.0374   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    1.2650   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.9155   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    1.5901    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -1.4189   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.4805   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.1465   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.7265    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -1.3094    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.2654    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.2756   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -1.3230   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -1.5236    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0392    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    2.2316   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.6820   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -1.1984    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    1.1994   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.1240    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.5700    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.6014   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    2.3832    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -2.2169   -2.7256 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8  4  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  1
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8663.2748666.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.6088665.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9418666.703   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8667.2768665.933   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8668.6098666.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.9418665.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.2748666.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8672.6118665.933   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8673.9448666.703   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8672.6118664.393   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8668.6098668.244   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8669.9418669.015   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8667.2768669.015   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8665.9418668.244   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0    8664.6088664.393   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0    8660.6858666.856   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0    8659.4408665.950   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0    8659.9158664.486   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0    8661.4558664.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8661.9318665.950   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
CONECT   16   17   20                                                       
CONECT   17   18   16                                                       
CONECT   18   17   19                                                       
CONECT   19   20   18                                                       
CONECT   20   19   16    1                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0028884
HETATM    1  N1  UNL     1       2.191  -0.453   2.303  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.618   0.159   1.127  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.369  -0.234  -0.147  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.773   0.177  -0.084  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.848  -0.530   0.389  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.927   0.253   0.241  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.527   1.416  -0.310  1.00  0.00           C  
HETATM    8  N3  UNL     1       4.213   1.392  -0.518  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.238  -0.365   0.946  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.186  -1.183   1.817  1.00  0.00           O  
HETATM   11  N4  UNL     1      -0.587   0.002  -0.124  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.934  -0.576  -0.208  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.941   0.526  -0.217  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.340   0.037  -0.289  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.219   1.265  -0.281  1.00  0.00           C  
HETATM   16  O2  UNL     1      -5.329   1.915  -1.355  1.00  0.00           O  
HETATM   17  O3  UNL     1      -5.842   1.590   0.903  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.005  -1.419  -1.427  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.988  -1.480  -2.193  1.00  0.00           O  
HETATM   20  O5  UNL     1      -3.094  -2.147  -1.794  1.00  0.00           O  
HETATM   21  H1  UNL     1       1.401  -0.726   2.932  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.711  -1.309   1.957  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.621   1.265   1.253  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.870   0.276  -0.995  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.237  -1.323  -0.306  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.802  -1.524   0.795  1.00  0.00           H  
HETATM   27  H7  UNL     1       6.886  -0.039   0.523  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.200   2.232  -0.539  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.227   0.682  -0.841  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.067  -1.198   0.697  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.695   1.199  -1.080  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.798   1.124   0.717  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.553  -0.570   0.634  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.598  -0.601  -1.136  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.546   2.383   1.457  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.483  -2.217  -2.726  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    9   23
CONECT    3    4   24   25
CONECT    4    5    5    8
CONECT    5    6   26
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    9   10   10   11
CONECT   11   12   29
CONECT   12   13   18   30
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   16   16   17
CONECT   17   35
CONECT   18   19   19   20
CONECT   20   36
END

HMDB0028884
     RDKit          3D
Histidylglutamic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.1907   -0.4526    2.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.1594    1.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -0.2336   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.1774   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.5297    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.2530    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    1.4156   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.3916   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.3648    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.1829    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.0023   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.5761   -0.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9413    0.5256   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    0.0374   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    1.2650   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.9155   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    1.5901    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -1.4189   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.4805   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.1465   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.7265    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -1.3094    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.2654    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.2756   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -1.3230   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -1.5236    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0392    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    2.2316   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.6820   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -1.1984    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    1.1994   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.1240    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.5700    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.6014   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    2.3832    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -2.2169   -2.7256 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8  4  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  1
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
HE	ChEBI
Histidinyl-glutamate	ChEBI
Histidylglutamate	ChEBI
L-His-L-glu	ChEBI
Histidinyl-glutamic acid	Generator
H-e Dipeptide	HMDB
HE dipeptide	HMDB
His-glu	HMDB
Histidine glutamic acid dipeptide	HMDB
Histidine-glutamic acid dipeptide	HMDB
Histidinylglutamate	HMDB
Histidinylglutamic acid	HMDB
Histidyl-glutamic acid	HMDB
L-Histidinyl-L-glutamate	HMDB
L-Histidinyl-L-glutamic acid	HMDB
L-Histidyl-L-glutamic acid	HMDB
N-Histidinylglutamate	HMDB
N-Histidinylglutamic acid	HMDB
N-Histidylglutamate	HMDB
N-Histidylglutamic acid	HMDB
N-L-Histidinyl-L-glutamate	HMDB
N-L-Histidinyl-L-glutamic acid	HMDB
N-L-Histidyl-L-glutamate	HMDB
N-L-Histidyl-L-glutamic acid	HMDB
Histidylglutamic acid	ChEBI

Chemical Formula

C₁₁H₁₆N₄O₅

Average Molecular Weight

284.272

Monoisotopic Molecular Weight

284.112069631

IUPAC Name

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

Traditional Name

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

CAS Registry Number

53634-28-9

SMILES

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

InChI Identifier

InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73928 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028884)

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	-6.26	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-6.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	65.58 m³·mol⁻¹	ChemAxon
Polarizability	27.3 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]+	162.177	30932474
DeepCCS	[M-H]-	159.819	30932474
DeepCCS	[M-2H]-	192.756	30932474
DeepCCS	[M+Na]+	168.271	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.	1.88 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6041 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.54 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	460.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	386.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	40.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.1 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	242.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1043.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	548.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.3 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	667.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	721.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	718.0 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	500.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylglutamic acid	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3708.7	Standard polar	33892256
Histidylglutamic acid	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2116.2	Standard non polar	33892256
Histidylglutamic acid	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2980.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylglutamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2770.2	Semi standard non polar	33892256
Histidylglutamic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2735.1	Semi standard non polar	33892256
Histidylglutamic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2783.6	Semi standard non polar	33892256
Histidylglutamic acid,1TMS,isomer #4	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C1	2878.5	Semi standard non polar	33892256
Histidylglutamic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCC(=O)O)C(=O)O	2673.5	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2741.0	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2722.5	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CCC(=O)O)C(=O)O	2809.0	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2808.1	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2660.6	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2880.8	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2791.0	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2677.1	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2845.2	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2883.9	Semi standard non polar	33892256
Histidylglutamic acid,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2912.0	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2766.7	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2633.9	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2704.4	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2664.4	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2783.6	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2611.3	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	3021.0	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2809.7	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #13	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](CCC(=O)O)C(=O)O	2799.9	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #13	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](CCC(=O)O)C(=O)O	2786.0	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2839.7	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2731.7	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2641.9	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2559.0	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2849.2	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2564.4	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2861.1	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2763.2	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2897.9	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2683.8	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2691.0	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2702.6	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2770.6	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2643.5	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2841.4	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2727.3	Standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2889.2	Semi standard non polar	33892256
Histidylglutamic acid,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2649.6	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC[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	2793.7	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC[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	2733.6	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2817.1	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2711.5	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #11	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](CCC(=O)O)C(=O)O	2939.4	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #11	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](CCC(=O)O)C(=O)O	2864.1	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2871.7	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2656.4	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2687.4	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2681.9	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC[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	2755.1	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC[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	2632.9	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[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	2787.9	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[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	2800.0	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC[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	2998.7	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC[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	2809.5	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2811.1	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2735.4	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2823.6	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=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	2771.3	Standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2992.3	Semi standard non polar	33892256
Histidylglutamic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2787.4	Standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[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	2839.9	Semi standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[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	2772.6	Standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC[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	2952.9	Semi standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC[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	2790.3	Standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2815.9	Semi standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2724.4	Standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[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	2924.2	Semi standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[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	2865.0	Standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=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	2954.6	Semi standard non polar	33892256
Histidylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=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	2842.2	Standard non polar	33892256
Histidylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[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	2975.0	Semi standard non polar	33892256
Histidylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[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	2851.2	Standard non polar	33892256
Histidylglutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	3017.1	Semi standard non polar	33892256
Histidylglutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2980.7	Semi standard non polar	33892256
Histidylglutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2991.5	Semi standard non polar	33892256
Histidylglutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C1	3134.4	Semi standard non polar	33892256
Histidylglutamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CCC(=O)O)C(=O)O	2925.3	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3205.3	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3162.2	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #11	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](CCC(=O)O)C(=O)O	3280.9	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3237.9	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3143.5	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3356.7	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3209.2	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3143.5	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3322.4	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3296.9	Semi standard non polar	33892256
Histidylglutamic acid,2TBDMS,isomer #9	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](CCC(=O)O)C(=O)O	3365.3	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3416.6	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3167.4	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3371.9	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.8	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=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	3471.7	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=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	3130.9	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,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](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3691.6	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,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](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3307.1	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #13	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](CCC(=O)O)C(=O)O	3468.9	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #13	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](CCC(=O)O)C(=O)O	3275.2	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #14	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](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3512.2	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #14	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](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3219.1	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3341.8	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3092.6	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3515.4	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3104.7	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3546.4	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3264.3	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #5	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](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3567.6	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #5	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](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3210.4	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3375.9	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3196.1	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3476.1	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3148.7	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3520.4	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.3	Standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #9	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](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3547.9	Semi standard non polar	33892256
Histidylglutamic acid,3TBDMS,isomer #9	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](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3183.1	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3728.2	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3362.9	Standard non polar	33892256
Histidylglutamic acid,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](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3687.1	Semi standard non polar	33892256
Histidylglutamic acid,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](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.3	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #11	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](CCC(=O)O)C(=O)O	3826.3	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #11	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](CCC(=O)O)C(=O)O	3473.7	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,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](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3706.6	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,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](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3330.7	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3541.3	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.0	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3643.2	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3291.4	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3691.6	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3410.6	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3884.9	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3452.9	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3686.4	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3373.3	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=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	3687.5	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=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	3389.7	Standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3852.2	Semi standard non polar	33892256
Histidylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.9	Standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3890.1	Semi standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3518.6	Standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[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	4033.7	Semi standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3563.4	Standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #3	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](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3833.4	Semi standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #3	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](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.4	Standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[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	4017.6	Semi standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[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	3615.7	Standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=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	4003.5	Semi standard non polar	33892256
Histidylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=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	3609.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylglutamic acid 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 - Histidylglutamic acid 10V, Negative-QTOF	splash10-01b9-0290000000-7a723e8fc10caa54bf3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglutamic acid 20V, Negative-QTOF	splash10-0ugs-1920000000-e15cdbf8928242244e9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglutamic acid 40V, Negative-QTOF	splash10-0006-9500000000-b274b166283a8ce0f965	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglutamic acid 10V, Positive-QTOF	splash10-000i-0590000000-18a09c225d285d978127	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglutamic acid 20V, Positive-QTOF	splash10-03di-2900000000-04c7cd13e61c1f14fc58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglutamic acid 40V, Positive-QTOF	splash10-01q9-9400000000-e174b1b9a707d57988c2	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

FDB111913

KNApSAcK ID

Not Available

Chemspider ID

5374150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010583

PDB ID

Not Available

ChEBI ID

73928

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 Histidylglutamic acid (HMDB0028884)

MOL for HMDB0028884 (Histidylglutamic acid)

3D MOL for HMDB0028884 (Histidylglutamic acid)

3D SDF for HMDB0028884 (Histidylglutamic acid)

3D-SDF for HMDB0028884 (Histidylglutamic acid)

PDB for HMDB0028884 (Histidylglutamic acid)

3D PDB for HMDB0028884 (Histidylglutamic acid)

SMILES for HMDB0028884 (Histidylglutamic acid)

INCHI for HMDB0028884 (Histidylglutamic acid)

Structure for HMDB0028884 (Histidylglutamic acid)

3D Structure for HMDB0028884 (Histidylglutamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra