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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:25:49 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036301

Secondary Accession Numbers

HMDB36301

Metabolite Identification

Common Name

N-gamma-L-Glutamyl-D-alanine

Description

N-gamma-L-Glutamyl-D-alanine, also known as N-γ-L-glutamyl-D-alanine, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N-gamma-L-Glutamyl-D-alanine has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make N-gamma-L-glutamyl-D-alanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-gamma-L-Glutamyl-D-alanine.

Structure

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

HMDB0036301
     RDKit          3D
N-gamma-L-Glutamyl-D-alanine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.7690    0.5986   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    0.5761   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.7878   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0729    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.1525    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.2261   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.8772    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.4866    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.3364   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.4853    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -2.0789   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -1.7644    1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    1.5992    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    2.4866    1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.6052    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.0075   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.0988   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.6043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.4125    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.6901   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    1.1289    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    0.4632   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.9952    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.8591   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    0.4913    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.0722   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.3772   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -1.1743    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.7964    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 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
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

  Mrv0541 02241211042D          

 15 14  0  0  0  0            999 V2000
   -2.5011    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036301

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
WQXXXVRAFAKQJM-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.2072

> <EXACT_MASS>
218.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.663699319398972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-carboxyethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-3.8159359785854075

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8254584722241205

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9297828801091979

> <JCHEM_PKA_STRONGEST_BASIC>
9.312086881889952

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
48.585100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamylalanine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036301
     RDKit          3D
N-gamma-L-Glutamyl-D-alanine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.7690    0.5986   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    0.5761   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.7878   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0729    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.1525    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.2261   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.8772    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.4866    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.3364   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.4853    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -2.0789   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -1.7644    1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    1.5992    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    2.4866    1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.6052    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.0075   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.0988   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.6043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.4125    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.6901   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    1.1289    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    0.4632   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.9952    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.8591   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    0.4913    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.0722   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.3772   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -1.1743    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.7964    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 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
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.003  -0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -4.669   1.924   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.335  -1.924   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.667   1.924   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.001  -0.385   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.335   1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.669  -0.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.003   0.385   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.669  -1.924   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0036301
HETATM    1  C1  UNL     1      -3.769   0.599  -1.508  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.995   0.576  -0.212  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.593   0.788  -0.395  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.566  -0.073   0.001  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.841  -1.153   0.579  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.866   0.226  -0.229  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.761  -0.877   0.301  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.204  -0.487   0.022  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.367  -0.336  -1.416  1.00  0.00           N  
HETATM   10  C7  UNL     1       4.145  -1.485   0.579  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.950  -2.079  -0.178  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.142  -1.764   1.919  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.593   1.599   0.680  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.838   2.487   1.148  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.925   1.605   1.006  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.703  -0.008  -1.449  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.129   0.099  -2.276  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.061   1.604  -1.818  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.137  -0.413   0.311  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.318   1.690  -0.880  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.093   1.129   0.411  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.096   0.463  -1.288  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.664  -0.995   1.396  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.556  -1.859  -0.154  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.451   0.491   0.467  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.780  -1.072  -1.900  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.360  -0.377  -1.687  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.487  -1.174   2.649  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.453   0.796   1.258  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   13   19
CONECT    3    4   20
CONECT    4    5    5    6
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26   27
CONECT   10   11   11   12
CONECT   12   28
CONECT   13   14   14   15
CONECT   15   29
END

HMDB0036301
     RDKit          3D
N-gamma-L-Glutamyl-D-alanine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.7690    0.5986   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    0.5761   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.7878   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0729    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.1525    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.2261   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.8772    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.4866    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.3364   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.4853    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -2.0789   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -1.7644    1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    1.5992    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    2.4866    1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.6052    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.0075   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.0988   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    1.6043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.4125    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.6901   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    1.1289    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    0.4632   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.9952    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.8591   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    0.4913    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.0722   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.3772   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -1.1743    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.7964    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 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
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-5-[(1-carboxyethyl)amino]-5-oxopentanoic acid	ChEBI
2-Amino-5-[(1-carboxyethyl)amino]-5-oxopentanoate	Generator
N-g-L-Glutamyl-D-alanine	Generator
N-Γ-L-glutamyl-D-alanine	Generator
g-Glutamylalanine	Generator
Γ-glutamylalanine	Generator

Chemical Formula

C₈H₁₄N₂O₅

Average Molecular Weight

218.2072

Monoisotopic Molecular Weight

218.090271568

IUPAC Name

2-amino-4-[(1-carboxyethyl)carbamoyl]butanoic acid

Traditional Name

gamma-glutamylalanine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)

InChI Key

WQXXXVRAFAKQJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:50621 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036301)
Cytoplasm (HMDB: HMDB0036301)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036301)

Source

Exogenous

Exogenous (HMDB: HMDB0036301)

Food

Food (HMDB: HMDB0036301)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0036301)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036301)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 211 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.9 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.59 m³·mol⁻¹	ChemAxon
Polarizability	20.66 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]+	151.134	31661259
DarkChem	[M-H]-	144.223	31661259
DeepCCS	[M+H]+	142.268	30932474
DeepCCS	[M-H]-	138.774	30932474
DeepCCS	[M-2H]-	175.869	30932474
DeepCCS	[M+Na]+	151.408	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-gamma-L-Glutamyl-D-alanine	CC(NC(=O)CCC(N)C(O)=O)C(O)=O	2950.7	Standard polar	33892256
N-gamma-L-Glutamyl-D-alanine	CC(NC(=O)CCC(N)C(O)=O)C(O)=O	1687.8	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine	CC(NC(=O)CCC(N)C(O)=O)C(O)=O	2235.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-gamma-L-Glutamyl-D-alanine,1TMS,isomer #1	CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	1986.4	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TMS,isomer #2	CC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2004.8	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TMS,isomer #3	CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	2055.1	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TMS,isomer #4	CC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2066.9	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #1	CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2012.7	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #2	CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2081.6	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #3	CC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2044.2	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #4	CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2096.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2050.7	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #6	CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2123.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TMS,isomer #7	CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2224.7	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #1	CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2097.5	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #1	CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2085.2	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2061.2	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2105.1	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2104.9	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2118.8	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #4	CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2243.5	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #4	CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2101.7	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2124.9	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2092.9	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #6	CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2270.4	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #6	CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2141.0	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2260.6	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2170.8	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2109.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2151.8	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #2	CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2252.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #2	CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2177.5	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #3	CC(C(=O)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	2264.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #3	CC(C(=O)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	2226.6	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2282.1	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2237.0	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2290.0	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2258.3	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TBDMS,isomer #1	CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2247.9	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TBDMS,isomer #2	CC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2271.1	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TBDMS,isomer #3	CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2304.1	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,1TBDMS,isomer #4	CC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2301.0	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #1	CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2485.5	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #2	CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2544.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #3	CC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2514.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #4	CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2566.2	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2516.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #6	CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2573.0	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,2TBDMS,isomer #7	CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2643.6	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #1	CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2741.9	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #1	CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2650.4	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2703.4	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2691.1	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #3	CC(C(=O)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	2768.9	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #3	CC(C(=O)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	2660.8	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #4	CC(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)C(=O)O	2902.6	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #4	CC(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)C(=O)O	2667.9	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2796.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2659.3	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #6	CC(NC(=O)CCC(C(=O)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	2902.0	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #6	CC(NC(=O)CCC(C(=O)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	2672.0	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #7	CC(C(=O)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	2910.2	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,3TBDMS,isomer #7	CC(C(=O)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	2694.0	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	2949.6	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	2873.4	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #2	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3107.3	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #2	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	2893.6	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #3	CC(C(=O)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	3126.8	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #3	CC(C(=O)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	2919.5	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	3134.7	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	2914.5	Standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	3328.5	Semi standard non polar	33892256
N-gamma-L-Glutamyl-D-alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	3117.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-gamma-L-Glutamyl-D-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fnc-8910000000-660f1afd454cc433546f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-gamma-L-Glutamyl-D-alanine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9540000000-62c854b559b58d69a365	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-gamma-L-Glutamyl-D-alanine 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 - N-gamma-L-Glutamyl-D-alanine 10V, Positive-QTOF	splash10-00xr-2940000000-948d6e9385d802328937	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 20V, Positive-QTOF	splash10-05br-6900000000-5f1480e854581ee71678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 40V, Positive-QTOF	splash10-0a4r-9200000000-58a633696455e707016d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 10V, Negative-QTOF	splash10-014i-0690000000-92c8a111979eb46fa59f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 20V, Negative-QTOF	splash10-06dj-2930000000-1156c919eda2b8e49fae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 40V, Negative-QTOF	splash10-0076-9200000000-737e76bca1d968721a2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 10V, Negative-QTOF	splash10-056r-1900000000-491b535e4d4e3214438c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 20V, Negative-QTOF	splash10-000i-9100000000-51f9fd3eeccf33a98c1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 40V, Negative-QTOF	splash10-000f-9000000000-d6a5f92f606e802c70be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 10V, Positive-QTOF	splash10-000x-9330000000-8674f1f30751437e8bf9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 20V, Positive-QTOF	splash10-001i-9300000000-a9c7516230cc6b7166c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-L-Glutamyl-D-alanine 40V, Positive-QTOF	splash10-053u-9100000000-bb369086fe31b624af6c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015169

KNApSAcK ID

Not Available

Chemspider ID

4327750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5154674

PDB ID

Not Available

ChEBI ID

50621

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-gamma-L-Glutamyl-D-alanine (HMDB0036301)

MOL for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

3D MOL for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

3D SDF for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

3D-SDF for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

PDB for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

3D PDB for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

SMILES for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

INCHI for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

Structure for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

3D Structure for HMDB0036301 (N-gamma-L-Glutamyl-D-alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra