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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:06 UTC

Update Date

2021-10-13 05:53:06 UTC

HMDB ID

HMDB0028685

Secondary Accession Numbers

HMDB28685

Metabolite Identification

Common Name

Alanylglutamine

Description

Alanylglutamine, also known as AQ or L-ala-L-GLN, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Alanylglutamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alanylglutamine a potential biomarker for the consumption of these foods. Alanylglutamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alanylglutamine.

Structure

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

HMDB0028685
     RDKit          3D
Alanylglutamine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0603    1.1511   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.1344   -0.5814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5637   -0.2331    0.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.2772   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.2167   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.4740   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.6227   -0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2113    0.4048    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.2444   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.3102    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.3174    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.1999    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -1.9782    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -2.7097    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.5770   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    1.0683   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    1.2845   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    2.0408   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.9690   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.5077    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.1686    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.5263    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.5596   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.4491    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.3696    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    0.2576   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -0.7073    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.5475    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    2.0353   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.0342    0.7267 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 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  6
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

  Mrv1652304062013192D          

 15 14  0  0  0  0            999 V2000
 2502.3014 2502.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.3014 2501.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0245 2500.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7373 2501.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0245 2500.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.3096 2499.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7373 2499.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5866 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8718 2502.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1570 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4421 2502.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1570 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0163 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7311 2502.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0163 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028685

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
HJCMDXDYPOUFDY-WHFBIAKZSA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.225

> <EXACT_MASS>
217.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.84441452843527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-4.5397143079645135

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.513398952678738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.57161106927663

> <JCHEM_PKA_STRONGEST_BASIC>
8.388592136173589

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
50.40730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028685
     RDKit          3D
Alanylglutamine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0603    1.1511   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.1344   -0.5814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5637   -0.2331    0.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.2772   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.2167   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.4740   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.6227   -0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2113    0.4048    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.2444   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.3102    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.3174    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.1999    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -1.9782    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -2.7097    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.5770   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    1.0683   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    1.2845   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    2.0408   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.9690   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.5077    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.1686    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.5263    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.5596   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.4491    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.3696    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    0.2576   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -0.7073    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.5475    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    2.0353   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.0342    0.7267 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 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  6
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 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  C   UNK     0    4670.9634670.779   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4670.9634669.238   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4672.3124668.493   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4673.6434669.261   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4672.3124666.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.9784666.180   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4673.6434666.180   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4669.6284671.548   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4668.2944670.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4666.9604671.548   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    4665.6254670.779   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    4666.9604673.088   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4672.2974671.548   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4673.6314670.779   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4672.2974673.088   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028685
HETATM    1  C1  UNL     1      -4.060   1.151  -1.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.454  -0.134  -0.581  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.564  -0.233   0.857  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.033  -0.277  -0.982  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.760  -0.217  -2.200  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.041  -0.474  -0.004  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.378  -0.623  -0.328  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.211   0.405   0.334  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.661   0.244  -0.022  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.495   1.310   0.628  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.897   1.317   0.404  1.00  0.00           N  
HETATM   12  O2  UNL     1       3.012   2.200   1.365  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.747  -1.978   0.122  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.118  -2.710   0.717  1.00  0.00           O  
HETATM   15  O4  UNL     1       1.988  -2.577  -0.041  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.299   1.068  -2.155  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.039   1.284  -0.558  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.455   2.041  -0.825  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.014  -0.969  -1.062  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.996   0.508   1.295  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.234  -1.169   1.170  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.255  -0.526   1.014  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.544  -0.560  -1.423  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.941   1.449   0.051  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.148   0.370   1.449  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.861   0.258  -1.106  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.120  -0.707   0.371  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.460   0.548   0.834  1.00  0.00           H  
HETATM   29  H14 UNL     1       5.390   2.035  -0.157  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.468  -3.034   0.727  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   13   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   12   12
CONECT   11   28   29
CONECT   13   14   14   15
CONECT   15   30
END

HMDB0028685
     RDKit          3D
Alanylglutamine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0603    1.1511   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.1344   -0.5814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5637   -0.2331    0.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.2772   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.2167   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.4740   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.6227   -0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2113    0.4048    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.2444   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.3102    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.3174    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.1999    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -1.9782    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -2.7097    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.5770   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    1.0683   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    1.2845   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    2.0408   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.9690   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.5077    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.1686    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.5263    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.5596   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.4491    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.3696    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    0.2576   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -0.7073    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.5475    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    2.0353   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.0342    0.7267 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 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  6
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alanyl-glutamine	ChEBI
AQ	ChEBI
L-Ala-L-GLN	ChEBI
Dipeptiven	HMDB
N(2)-L-Alanyl-L-glutamine	HMDB
Alanylglutamine, (D-glu)-isomer	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
a-Q Dipeptide	HMDB
AQ dipeptide	HMDB
Ala-GLN	HMDB
Alanine glutamine dipeptide	HMDB
Alanine-glutamine dipeptide	HMDB
Dipeptamin	HMDB
GlutaMAX	HMDB
Glutamax I	HMDB
L-Alanyl-L-glutamine	HMDB
N2-Alanylglutamine	HMDB
N2-L-Alanyl-L-glutamine	HMDB
Sustamine	HMDB
Alanylglutamine	ChEBI

Chemical Formula

C₈H₁₅N₃O₄

Average Molecular Weight

217.225

Monoisotopic Molecular Weight

217.106255975

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

CAS Registry Number

39537-23-0

SMILES

C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

InChI Key

HJCMDXDYPOUFDY-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73788 )

Ontology

Not Available

Exogenous (HMDB: HMDB0028685)

Food

Animal origin

Poultry

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)

Endogenous

Endogenous (HMDB: HMDB0028685)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230.00 to 232.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	615.00 to 616.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	398300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-4.54	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.7 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	20.84 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
DeepCCS	[M+H]+	152.63	30932474
DeepCCS	[M-H]-	150.272	30932474
DeepCCS	[M-2H]-	183.208	30932474
DeepCCS	[M+Na]+	158.724	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylglutamine	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	2832.7	Standard polar	33892256
Alanylglutamine	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	1905.2	Standard non polar	33892256
Alanylglutamine	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	2256.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylglutamine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2071.4	Semi standard non polar	33892256
Alanylglutamine,1TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2119.8	Semi standard non polar	33892256
Alanylglutamine,1TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2142.9	Semi standard non polar	33892256
Alanylglutamine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2067.9	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2163.7	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2081.0	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	3589.4	Standard polar	33892256
Alanylglutamine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2156.0	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2114.5	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3811.8	Standard polar	33892256
Alanylglutamine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2068.2	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2078.8	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3911.5	Standard polar	33892256
Alanylglutamine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2206.5	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2202.2	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	3418.5	Standard polar	33892256
Alanylglutamine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2287.2	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2177.7	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3780.5	Standard polar	33892256
Alanylglutamine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2146.7	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2122.7	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	3524.2	Standard polar	33892256
Alanylglutamine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2124.4	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2205.6	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3504.6	Standard polar	33892256
Alanylglutamine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2266.5	Semi standard non polar	33892256
Alanylglutamine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2199.5	Standard non polar	33892256
Alanylglutamine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4013.8	Standard polar	33892256
Alanylglutamine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2256.0	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2214.0	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2939.2	Standard polar	33892256
Alanylglutamine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2199.4	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2303.2	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3275.3	Standard polar	33892256
Alanylglutamine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2313.0	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2229.2	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3365.6	Standard polar	33892256
Alanylglutamine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2149.4	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2167.9	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3257.3	Standard polar	33892256
Alanylglutamine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2136.9	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2241.0	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3224.8	Standard polar	33892256
Alanylglutamine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2251.7	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2201.4	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3533.6	Standard polar	33892256
Alanylglutamine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2370.9	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2308.3	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3074.1	Standard polar	33892256
Alanylglutamine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2191.7	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2290.4	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2875.3	Standard polar	33892256
Alanylglutamine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2333.6	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2253.3	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3060.2	Standard polar	33892256
Alanylglutamine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2249.6	Semi standard non polar	33892256
Alanylglutamine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2255.1	Standard non polar	33892256
Alanylglutamine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3311.2	Standard polar	33892256
Alanylglutamine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.2	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2344.7	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2717.5	Standard polar	33892256
Alanylglutamine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2190.4	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2291.3	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2576.5	Standard polar	33892256
Alanylglutamine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2325.7	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2290.5	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2704.9	Standard polar	33892256
Alanylglutamine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2297.8	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2306.3	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3100.9	Standard polar	33892256
Alanylglutamine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2220.5	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2342.0	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3057.7	Standard polar	33892256
Alanylglutamine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2317.8	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2404.2	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2708.9	Standard polar	33892256
Alanylglutamine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2487.3	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2378.1	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2842.4	Standard polar	33892256
Alanylglutamine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2280.0	Semi standard non polar	33892256
Alanylglutamine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2368.4	Standard non polar	33892256
Alanylglutamine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2693.9	Standard polar	33892256
Alanylglutamine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2347.3	Semi standard non polar	33892256
Alanylglutamine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2408.3	Standard non polar	33892256
Alanylglutamine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2443.2	Standard polar	33892256
Alanylglutamine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2488.7	Semi standard non polar	33892256
Alanylglutamine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2422.6	Standard non polar	33892256
Alanylglutamine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2550.1	Standard polar	33892256
Alanylglutamine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2309.3	Semi standard non polar	33892256
Alanylglutamine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2371.0	Standard non polar	33892256
Alanylglutamine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2427.3	Standard polar	33892256
Alanylglutamine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2468.5	Semi standard non polar	33892256
Alanylglutamine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2482.8	Standard non polar	33892256
Alanylglutamine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2549.3	Standard polar	33892256
Alanylglutamine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2526.6	Semi standard non polar	33892256
Alanylglutamine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2495.8	Standard non polar	33892256
Alanylglutamine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2363.1	Standard polar	33892256
Alanylglutamine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2317.3	Semi standard non polar	33892256
Alanylglutamine,1TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2382.5	Semi standard non polar	33892256
Alanylglutamine,1TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2418.6	Semi standard non polar	33892256
Alanylglutamine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2332.6	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2626.5	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2491.7	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3496.3	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2625.7	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2482.7	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3628.7	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2547.9	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2467.3	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.8	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2711.5	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2548.3	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	3242.6	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2756.4	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2569.2	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.3	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2627.4	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2513.7	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3433.4	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2621.5	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2531.6	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3392.7	Standard polar	33892256
Alanylglutamine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2734.9	Semi standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2558.7	Standard non polar	33892256
Alanylglutamine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3720.0	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2922.5	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2745.4	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3035.4	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2893.5	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2815.1	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3259.0	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(N)=O)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	2988.8	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(N)=O)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	2782.8	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(N)=O)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	3336.3	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2854.1	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.3	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3295.3	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)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	2831.3	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)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	2754.9	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)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	3253.4	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2912.2	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2764.4	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3401.7	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)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	3056.0	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)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	2812.7	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)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	3113.2	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2911.5	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2765.6	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3024.8	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3024.5	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2801.0	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3108.2	Standard polar	33892256
Alanylglutamine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCC(N)=O)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	2957.3	Semi standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCC(N)=O)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	2799.4	Standard non polar	33892256
Alanylglutamine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](CCC(N)=O)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	3306.8	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)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	3264.7	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)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	3003.5	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)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	3000.9	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)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	3100.4	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)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
Alanylglutamine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)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	2950.9	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3196.1	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2984.7	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2997.4	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(N)=O)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	3180.3	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(N)=O)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	3014.5	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(N)=O)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	3251.1	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3106.5	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3017.3	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.1	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCC(=O)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	3220.0	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCC(=O)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	3029.7	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](CCC(=O)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	3002.1	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3340.1	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3063.9	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3061.7	Standard polar	33892256
Alanylglutamine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3191.2	Semi standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3012.1	Standard non polar	33892256
Alanylglutamine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3000.8	Standard polar	33892256
Alanylglutamine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)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	3424.2	Semi standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)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	3205.7	Standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2929.0	Standard polar	33892256
Alanylglutamine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3549.6	Semi standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.9	Standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.0	Standard polar	33892256
Alanylglutamine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.2	Semi standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.1	Standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.6	Standard polar	33892256
Alanylglutamine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3510.7	Semi standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3267.1	Standard non polar	33892256
Alanylglutamine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylglutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-1cfb741cc8542dd66faa	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylglutamine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 40V, Positive-QTOF	splash10-000x-9000000000-28151bfc0bfe435a3d53	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 30V, Positive-QTOF	splash10-001l-9100000000-34b93448e98f08cd22da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 10V, Positive-QTOF	splash10-0005-4940000000-ae580540d942ca40e20f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 0V, Positive-QTOF	splash10-014i-0190000000-a27c8d38b58f93ed1cce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 10V, Positive-QTOF	splash10-000w-4920000000-f0232a7facacb2c78170	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 20V, Positive-QTOF	splash10-001l-9800000000-5f3ab9d0267e58688a5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 30V, Positive-QTOF	splash10-0006-9100000000-02fa8594b453e49238e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 10V, Positive-QTOF	splash10-0udu-9600000000-6d6fb22041504ad1529f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 30V, Positive-QTOF	splash10-00l2-9400000000-61e721c73725e6215def	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylglutamine 0V, Positive-QTOF	splash10-014l-0090000000-09b556c987a9972f84d9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 10V, Positive-QTOF	splash10-0v4j-3970000000-66b7a75272282dd4a6c1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 20V, Positive-QTOF	splash10-0007-9610000000-7134efa0c3357e8fe160	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 40V, Positive-QTOF	splash10-0fdk-9500000000-52a78d50ccbc3b41a923	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 10V, Negative-QTOF	splash10-014i-2790000000-a6051dccaf84159ff888	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 20V, Negative-QTOF	splash10-00xv-6910000000-d97cbce6060cc6db4e03	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 40V, Negative-QTOF	splash10-0006-9100000000-a000d282e0b7f61e8283	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 10V, Positive-QTOF	splash10-014j-0690000000-7883273ff04d1de6e691	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 20V, Positive-QTOF	splash10-0f89-2910000000-d67d9db5627a5074b52c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 40V, Positive-QTOF	splash10-001l-9100000000-463460ddfcf4eb7a8a4c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 10V, Negative-QTOF	splash10-014j-0970000000-4da7557ee9f722a95abe	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 20V, Negative-QTOF	splash10-002n-5910000000-fc649f183ba843a20f14	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamine 40V, Negative-QTOF	splash10-0006-9300000000-97df4c6d0ac84debe12e	2021-10-11	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

DB11876

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111745

KNApSAcK ID

Not Available

Chemspider ID

110464

KEGG Compound ID

Not Available

BioCyc ID

CPD-13403

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123935

PDB ID

Not Available

ChEBI ID

73788

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1127141

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kee AJ, Smith RC, Gross AS, Madsen DC, Rowe B: The effect of dipeptide structure on dipeptide and amino acid clearance in rats. Metabolism. 1994 Nov;43(11):1373-8. [PubMed:7968592 ]
Bunpo P, Murray B, Cundiff J, Brizius E, Aldrich CJ, Anthony TG: Alanyl-glutamine consumption modifies the suppressive effect of L-asparaginase on lymphocyte populations in mice. J Nutr. 2008 Feb;138(2):338-43. [PubMed:18203901 ]
Wong SL, Doi RH: Determination of the signal peptidase cleavage site in the preprosubtilisin of Bacillus subtilis. J Biol Chem. 1986 Aug 5;261(22):10176-81. [PubMed:3090033 ]
Holecek M, Skopec F, Sprongl L, Mraz J, Skalska H, Pecka M: Effect of alanyl-glutamine on leucine and protein metabolism in irradiated rats. Amino Acids. 2002;22(1):95-108. [PubMed:12025876 ]
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Showing metabocard for Alanylglutamine (HMDB0028685)

MOL for HMDB0028685 (Alanylglutamine)

3D MOL for HMDB0028685 (Alanylglutamine)

3D SDF for HMDB0028685 (Alanylglutamine)

3D-SDF for HMDB0028685 (Alanylglutamine)

PDB for HMDB0028685 (Alanylglutamine)

3D PDB for HMDB0028685 (Alanylglutamine)

SMILES for HMDB0028685 (Alanylglutamine)

INCHI for HMDB0028685 (Alanylglutamine)

Structure for HMDB0028685 (Alanylglutamine)

3D Structure for HMDB0028685 (Alanylglutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra