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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:10 UTC

Update Date

2021-09-14 15:07:05 UTC

HMDB ID

HMDB0028701

Secondary Accession Numbers

HMDB28701

Metabolite Identification

Common Name

Alanyl-Gamma-glutamate

Description

Alanyl-Gamma-glutamate is a dipeptide composed of alanine and gamma-glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028701
     RDKit          3D
Alanyl-Gamma-glutamate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8351    0.9555    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.3644   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.3639   -0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.4526   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.6513   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.1315   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.6150   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.8082   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.0958    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.8743   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.2612    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.2452   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.9330   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.9275   -1.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.0760   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.8893    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    2.0324    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    0.4284    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    1.2009   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -1.2036   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.4950    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.1225    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    0.9595   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.4980    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.8214    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.1852   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.0165    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.0553    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -1.4305   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    2.8315    0.1928 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 15 30  1  0
M  END


  Mrv1652304062013212D          

 15 14  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)NC(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-6(12)3-2-5(10)8(14)15/h4-5H,2-3,9-10H2,1H3,(H,14,15)(H,11,12,13)

> <INCHI_KEY>
XEMDRWVKLPUYDR-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.2224

> <EXACT_MASS>
217.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.2348901347998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-aminopropanoyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.402738659074122

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.62802604639519

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.109180614686587

> <JCHEM_PKA_STRONGEST_BASIC>
9.41021206868004

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
50.5294

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-aminopropanoyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028701
     RDKit          3D
Alanyl-Gamma-glutamate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8351    0.9555    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.3644   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.3639   -0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.4526   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.6513   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.1315   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.6150   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.8082   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.0958    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.8743   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.2612    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.2452   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.9330   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.9275   -1.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.0760   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.8893    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    2.0324    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    0.4284    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    1.2009   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -1.2036   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.4950    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.1225    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    0.9595   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.4980    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.8214    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.1852   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.0165    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.0553    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -1.4305   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    2.8315    0.1928 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 15 30  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  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.596   6.311   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028701
HETATM    1  C1  UNL     1       3.835   0.955   1.229  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.811   0.364  -0.166  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.013  -0.364  -0.467  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.589  -0.453  -0.335  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.629  -1.651  -0.703  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.326   0.131  -0.073  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.131  -0.615  -0.222  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.113  -1.808  -0.585  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.171   0.096   0.081  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.287  -0.874  -0.142  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.612  -0.261   0.177  1.00  0.00           C  
HETATM   12  N3  UNL     1      -4.683  -1.245  -0.049  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.822   0.933  -0.651  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.650   0.927  -1.588  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.109   2.076  -0.401  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.834   0.889   1.698  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.531   2.032   1.161  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.090   0.428   1.888  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.753   1.201  -0.922  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.842  -1.204  -1.037  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.644  -0.495   0.332  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.294   1.122   0.232  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.214   0.960  -0.624  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.137   0.498   1.106  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.104  -1.821   0.418  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.254  -1.185  -1.230  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.680   0.016   1.243  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.471  -2.055   0.542  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.841  -1.431  -1.042  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.400   2.832   0.193  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21
CONECT    4    5    5    6
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28   29
CONECT   13   14   14   15
CONECT   15   30
END

HMDB0028701
     RDKit          3D
Alanyl-Gamma-glutamate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8351    0.9555    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.3644   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.3639   -0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.4526   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.6513   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.1315   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.6150   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.8082   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.0958    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.8743   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.2612    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.2452   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.9330   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.9275   -1.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.0760   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.8893    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    2.0324    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    0.4284    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    1.2009   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -1.2036   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.4950    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.1225    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    0.9595   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.4980    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.8214    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.1852   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.0165    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.0553    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -1.4305   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    2.8315    0.1928 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alanyl-g-glutamate	Generator
Alanyl-g-glutamic acid	Generator
Alanyl-gamma-glutamic acid	Generator
Alanyl-γ-glutamate	Generator
Alanyl-γ-glutamic acid	Generator
a-GE dipeptide	HMDB
AGE dipeptide	HMDB
Ala-gglu	HMDB
Alanine gamma-glutamate dipeptide	HMDB
Alanine-gamma-glutamate dipeptide	HMDB
Alanylgamma-glutamate	HMDB
L-Alanyl-L-gamma-glutamate	HMDB
2-Amino-4-[(2-aminopropanoyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₈H₁₅N₃O₄

Average Molecular Weight

217.2224

Monoisotopic Molecular Weight

217.106255983

IUPAC Name

2-amino-4-[(2-aminopropanoyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(2-aminopropanoyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC(=O)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-6(12)3-2-5(10)8(14)15/h4-5H,2-3,9-10H2,1H3,(H,14,15)(H,11,12,13)

InChI Key

XEMDRWVKLPUYDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid
N-acyl-amine
Fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-4.48	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.3 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.11	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.53 m³·mol⁻¹	ChemAxon
Polarizability	21.23 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	152.445	31661259
DarkChem	[M-H]-	147.265	31661259
DeepCCS	[M+H]+	145.212	30932474
DeepCCS	[M-H]-	142.396	30932474
DeepCCS	[M-2H]-	178.455	30932474
DeepCCS	[M+Na]+	153.994	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	144.3	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanyl-Gamma-glutamate	CC(N)C(=O)NC(=O)CCC(N)C(O)=O	2801.8	Standard polar	33892256
Alanyl-Gamma-glutamate	CC(N)C(=O)NC(=O)CCC(N)C(O)=O	1830.2	Standard non polar	33892256
Alanyl-Gamma-glutamate	CC(N)C(=O)NC(=O)CCC(N)C(O)=O	2207.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanyl-Gamma-glutamate,1TMS,isomer #1	CC(N)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2078.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,1TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2107.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,1TMS,isomer #3	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2139.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,1TMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2025.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2158.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2139.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	3427.8	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #2	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2151.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #2	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2070.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #2	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3699.3	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #3	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2014.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #3	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2124.5	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #3	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3771.2	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2196.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2123.0	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	3334.3	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #5	CC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2254.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #5	CC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2209.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #5	CC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3787.4	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2133.8	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2145.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	3573.7	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #7	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2108.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #7	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2159.9	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #7	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3471.0	Standard polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #8	CC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2305.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #8	CC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2165.2	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TMS,isomer #8	CC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3880.6	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2230.3	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2177.2	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2854.8	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #10	CC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2240.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #10	CC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2305.5	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #10	CC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3231.0	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #2	CC(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2302.8	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #2	CC(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2287.1	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #2	CC(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3210.5	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2121.8	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2221.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3067.2	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2086.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2211.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3110.4	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #5	CC(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.8	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #5	CC(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2183.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #5	CC(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3456.0	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #6	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2344.2	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #6	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2261.2	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #6	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3014.6	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2203.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2221.0	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2857.1	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2380.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2249.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2992.4	Standard polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #9	CC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2236.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #9	CC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2267.9	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TMS,isomer #9	CC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3334.1	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #1	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2342.0	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #1	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2324.9	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #1	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2670.0	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2141.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2261.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2492.8	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2372.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2266.1	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2691.9	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #4	CC(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2235.0	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #4	CC(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2356.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #4	CC(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2938.3	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #5	CC(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2232.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #5	CC(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2332.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #5	CC(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2996.5	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #6	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2309.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #6	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2326.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #6	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2703.0	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #7	CC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2516.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #7	CC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2395.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #7	CC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2803.1	Standard polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2316.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2355.9	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2675.5	Standard polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #1	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2277.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #1	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2381.0	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #1	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2400.5	Standard polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #2	CC(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2520.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #2	CC(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2410.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #2	CC(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2561.6	Standard polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2309.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2362.2	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2415.6	Standard polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #4	CC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2498.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #4	CC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2473.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TMS,isomer #4	CC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2560.8	Standard polar	33892256
Alanyl-Gamma-glutamate,6TMS,isomer #1	CC(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2539.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,6TMS,isomer #1	CC(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2485.9	Standard non polar	33892256
Alanyl-Gamma-glutamate,6TMS,isomer #1	CC(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2364.8	Standard polar	33892256
Alanyl-Gamma-glutamate,1TBDMS,isomer #1	CC(N)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2334.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,1TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2380.0	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,1TBDMS,isomer #3	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2388.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,1TBDMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2274.3	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2620.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2550.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3352.4	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #2	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2629.2	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #2	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2474.1	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #2	CC(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3546.1	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #3	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2470.6	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #3	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2520.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #3	CC(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.3	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2699.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2522.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	3218.5	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2598.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.0	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2583.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2558.8	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3434.5	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #7	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2582.3	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #7	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2538.8	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #7	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3371.2	Standard polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #8	CC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2747.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #8	CC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2532.1	Standard non polar	33892256
Alanyl-Gamma-glutamate,2TBDMS,isomer #8	CC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.5	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2902.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2730.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2990.0	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #10	CC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #10	CC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.1	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #10	CC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.0	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2955.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2824.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.1	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.3	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.2	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3150.7	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2748.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2748.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #4	CC(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.5	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #5	CC(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.0	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #5	CC(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #5	CC(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.4	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3014.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.8	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.3	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2859.6	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2758.9	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3013.8	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.2	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.1	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.7	Standard polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2907.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2839.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3295.2	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3223.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2969.7	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3016.0	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.8	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3262.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.4	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.9	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.8	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #5	CC(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #5	CC(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.7	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #5	CC(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.3	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.6	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.3	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.5	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.6	Standard polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3178.1	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.8	Standard non polar	33892256
Alanyl-Gamma-glutamate,4TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.5	Standard polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.7	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3210.5	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.5	Standard polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.3	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.4	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.1	Standard polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.4	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.2	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.0	Standard polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3514.8	Semi standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.3	Standard non polar	33892256
Alanyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Gamma-glutamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9500000000-32386437384bd4ccf3e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Gamma-glutamate GC-MS (1 TMS) - 70eV, Positive	splash10-00r6-8930000000-18b80074a08dfe60c547	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Gamma-glutamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Gamma-glutamate 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 - Alanyl-Gamma-glutamate 10V, Positive-QTOF	splash10-0fk9-9860000000-fb5d8199b889b8341558	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 20V, Positive-QTOF	splash10-0006-9500000000-88db15dfc7d2fc187fc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0ab9-9000000000-06c93d23b616be4acb1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 10V, Negative-QTOF	splash10-014i-1490000000-aa5cd4056b0938ddc256	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 20V, Negative-QTOF	splash10-00kk-6920000000-0691c978384dab49bc9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 40V, Negative-QTOF	splash10-00dl-9100000000-fcd570e8130e1a10ce74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 10V, Positive-QTOF	splash10-014i-2190000000-f665756ba783387427ec	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 20V, Positive-QTOF	splash10-001i-9310000000-eea19c45fe2f9b4ca265	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0a4l-9000000000-0d1be98eebcac896d12d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 10V, Negative-QTOF	splash10-00kb-1930000000-9b3d33b760e666dfff6d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 20V, Negative-QTOF	splash10-004u-7900000000-5673f8b9d914481386b4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Gamma-glutamate 40V, Negative-QTOF	splash10-0006-9000000000-b90c439722fc509329f1	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111758

KNApSAcK ID

Not Available

Chemspider ID

35032786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750731

PDB ID

Not Available

ChEBI ID

176411

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 Alanyl-Gamma-glutamate (HMDB0028701)

MOL for HMDB0028701 (Alanyl-Gamma-glutamate)

3D MOL for HMDB0028701 (Alanyl-Gamma-glutamate)

3D SDF for HMDB0028701 (Alanyl-Gamma-glutamate)

3D-SDF for HMDB0028701 (Alanyl-Gamma-glutamate)

PDB for HMDB0028701 (Alanyl-Gamma-glutamate)

3D PDB for HMDB0028701 (Alanyl-Gamma-glutamate)

SMILES for HMDB0028701 (Alanyl-Gamma-glutamate)

INCHI for HMDB0028701 (Alanyl-Gamma-glutamate)

Structure for HMDB0028701 (Alanyl-Gamma-glutamate)

3D Structure for HMDB0028701 (Alanyl-Gamma-glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra