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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:06 UTC

Update Date

2021-10-13 05:53:07 UTC

HMDB ID

HMDB0028686

Secondary Accession Numbers

HMDB28686

Metabolite Identification

Common Name

Alanylglutamic acid

Description

Alanylglutamic acid, also known as ala-glu or alanylglutamate, 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. Alanylglutamic acid 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 alanylglutamic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Alanylglutamic acid.

Structure

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

HMDB0028686
     RDKit          3D
Alanylglutamic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5298   -1.1711   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.1622   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3126    0.2794    0.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.2261   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.1240   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.3988    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    0.4772    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3229   -0.6827    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.7622    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.9260   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.8731   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.0487   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.7851    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    2.6350    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    2.1830    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -1.6083   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -1.0101   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.8895   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.9617   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.2388    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.4800    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.4778    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.3447   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.6059    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.6040    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.7163    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.0260    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    0.6669   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    2.3915    1.3664 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  2  0
 10 12  1  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
 12 28  1  0
 15 29  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 O   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>
HMDB0028686

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
VYZAGTDAHUIRQA-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.209

> <EXACT_MASS>
218.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.441229176613312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.008261669422102

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.113980748881593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.273846030569812

> <JCHEM_PKA_STRONGEST_BASIC>
8.388601429043

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
48.58510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ala-Glu

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028686
     RDKit          3D
Alanylglutamic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5298   -1.1711   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.1622   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3126    0.2794    0.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.2261   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.1240   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.3988    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    0.4772    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3229   -0.6827    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.7622    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.9260   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.8731   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.0487   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.7851    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    2.6350    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    2.1830    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -1.6083   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -1.0101   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.8895   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.9617   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.2388    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.4800    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.4778    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.3447   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.6059    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.6040    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.7163    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.0260    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    0.6669   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    2.3915    1.3664 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  2  0
 10 12  1  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
 12 28  1  0
 15 29  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  O   UNK     0    4665.6254670.779   0.000  0.00  0.00           O+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    HMDB0028686
HETATM    1  C1  UNL     1       3.530  -1.171  -1.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.997   0.162  -0.599  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.313   0.279   0.811  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.539   0.226  -0.859  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.139   0.124  -2.034  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.653   0.399   0.213  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.789   0.477   0.082  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.323  -0.683   0.883  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.825  -0.762   0.867  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.358  -0.926  -0.502  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.981  -1.873  -1.276  1.00  0.00           O  
HETATM   12  O3  UNL     1      -4.312  -0.049  -1.040  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.233   1.785   0.557  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.417   2.635   0.995  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.578   2.183   0.558  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.808  -1.608  -1.781  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.487  -1.010  -1.616  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.653  -1.890  -0.251  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.503   0.962  -1.173  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.611   1.239   1.096  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.928  -0.480   1.166  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.035   0.478   1.180  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.014   0.345  -1.013  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.937  -1.606   0.398  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.973  -0.604   1.911  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.087  -1.716   1.416  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.351   0.026   1.391  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.912   0.667  -1.664  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.106   2.391   1.366  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   11   12
CONECT   12   28
CONECT   13   14   14   15
CONECT   15   29
END

HMDB0028686
     RDKit          3D
Alanylglutamic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5298   -1.1711   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.1622   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3126    0.2794    0.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.2261   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.1240   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.3988    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    0.4772    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3229   -0.6827    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.7622    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.9260   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.8731   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.0487   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.7851    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    2.6350    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    2.1830    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -1.6083   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -1.0101   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.8895   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.9617   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.2388    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.4800    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.4778    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.3447   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.6059    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.6040    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.7163    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.0260    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    0.6669   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    2.3915    1.3664 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  2  0
 10 12  1  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
 12 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AE	ChEBI
Ala-glu	ChEBI
Ala-glu-OH	ChEBI
AlaGlu	ChEBI
Alanine glutamate	ChEBI
Alanylglutamate	ChEBI
H-Ala-glu-OH	ChEBI
L-Ala-L-glu	ChEBI
L-Alanyl-L-glutaminsaeure	ChEBI
Alanine glutamic acid	Generator
L-Alanyl-L-glutamate	HMDB
a-e Dipeptide	HMDB
AE dipeptide	HMDB
Alanine glutamate dipeptide	HMDB
Alanine glutamic acid dipeptide	HMDB
Alanine-glutamate dipeptide	HMDB
Alanine-glutamic acid dipeptide	HMDB
Alanyl-glutamate	HMDB
Alanyl-glutamic acid	HMDB
L-Alanyl-L-glutamic acid	HMDB
N-Alanylglutamate	HMDB
N-Alanylglutamic acid	HMDB
N-L-Alanyl-L-glutamate	HMDB
N-L-Alanyl-L-glutamic acid	HMDB
Alanylglutamic acid	Generator

Chemical Formula

C₈H₁₄N₂O₅

Average Molecular Weight

218.209

Monoisotopic Molecular Weight

218.090271559

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]pentanedioic acid

Traditional Name

Ala-Glu

CAS Registry Number

13187-90-1

SMILES

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

InChI Identifier

InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:61565 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	520.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	107000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-4.02	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	38 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	8.39	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	20.44 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]+	151.473	30932474
DeepCCS	[M-H]-	149.115	30932474
DeepCCS	[M-2H]-	182.057	30932474
DeepCCS	[M+Na]+	157.566	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	145.0	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	146.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.18 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6737 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.16 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	352.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	573.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	53.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	267.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	234.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	758.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	580.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	775.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	572.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	428.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylglutamic acid	C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3030.5	Standard polar	33892256
Alanylglutamic acid	C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1769.5	Standard non polar	33892256
Alanylglutamic acid	C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2044.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylglutamic acid,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	1976.0	Semi standard non polar	33892256
Alanylglutamic acid,1TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	1950.3	Semi standard non polar	33892256
Alanylglutamic acid,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2003.0	Semi standard non polar	33892256
Alanylglutamic acid,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	1960.8	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1992.6	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2055.9	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1967.9	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2052.8	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1981.8	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2168.9	Semi standard non polar	33892256
Alanylglutamic acid,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2051.0	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2097.1	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2061.3	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2647.3	Standard polar	33892256
Alanylglutamic acid,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2000.3	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2093.2	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3009.8	Standard polar	33892256
Alanylglutamic acid,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2207.1	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2152.6	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2817.6	Standard polar	33892256
Alanylglutamic acid,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2051.8	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2146.6	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2618.9	Standard polar	33892256
Alanylglutamic acid,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2196.5	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2144.5	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2730.1	Standard polar	33892256
Alanylglutamic acid,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2069.8	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2101.1	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2595.2	Standard polar	33892256
Alanylglutamic acid,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2171.4	Semi standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2179.6	Standard non polar	33892256
Alanylglutamic acid,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2728.9	Standard polar	33892256
Alanylglutamic acid,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2216.0	Semi standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2200.5	Standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2471.0	Standard polar	33892256
Alanylglutamic acid,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2078.1	Semi standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2142.4	Standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2321.9	Standard polar	33892256
Alanylglutamic acid,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2188.8	Semi standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2266.7	Standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.3	Standard polar	33892256
Alanylglutamic acid,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2215.3	Semi standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2228.5	Standard non polar	33892256
Alanylglutamic acid,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2442.8	Standard polar	33892256
Alanylglutamic acid,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2256.3	Semi standard non polar	33892256
Alanylglutamic acid,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2271.4	Standard non polar	33892256
Alanylglutamic acid,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2246.3	Standard polar	33892256
Alanylglutamic acid,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2226.2	Semi standard non polar	33892256
Alanylglutamic acid,1TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2192.8	Semi standard non polar	33892256
Alanylglutamic acid,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2254.3	Semi standard non polar	33892256
Alanylglutamic acid,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2222.4	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2435.8	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2512.8	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2452.9	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2497.4	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2442.4	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2621.2	Semi standard non polar	33892256
Alanylglutamic acid,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2509.2	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2726.9	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2638.8	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2860.6	Standard polar	33892256
Alanylglutamic acid,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2670.5	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.6	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.9	Standard polar	33892256
Alanylglutamic acid,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CCC(=O)O[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	2895.8	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CCC(=O)O[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	2703.0	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CCC(=O)O[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	2946.5	Standard polar	33892256
Alanylglutamic acid,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2761.4	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2662.0	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2862.4	Standard polar	33892256
Alanylglutamic acid,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(=O)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	2864.8	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(=O)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	2674.2	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CCC(=O)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	2901.0	Standard polar	33892256
Alanylglutamic acid,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.0	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2629.0	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.6	Standard polar	33892256
Alanylglutamic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2845.9	Semi standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2702.2	Standard non polar	33892256
Alanylglutamic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CCC(=O)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	2910.4	Standard polar	33892256
Alanylglutamic acid,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.9	Semi standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.2	Standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.2	Standard polar	33892256
Alanylglutamic acid,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.3	Semi standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2845.9	Standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.2	Standard polar	33892256
Alanylglutamic acid,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.0	Semi standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.3	Standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.6	Standard polar	33892256
Alanylglutamic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.3	Semi standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.8	Standard non polar	33892256
Alanylglutamic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2810.3	Standard polar	33892256
Alanylglutamic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3322.3	Semi standard non polar	33892256
Alanylglutamic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.1	Standard non polar	33892256
Alanylglutamic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Positive-QTOF	splash10-0uk9-3590000000-41506f016a716de7ad44	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Positive-QTOF	splash10-0006-9510000000-185fdb7d305ce6dc1d00	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Positive-QTOF	splash10-0udi-9600000000-50bc050df4b4fef54ea5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Negative-QTOF	splash10-014i-0980000000-eaf57da8fdec4331b5e7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Negative-QTOF	splash10-006t-2910000000-46db4ea62550c84ddb5b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Negative-QTOF	splash10-0uml-9700000000-94d536f8ca77a11c2d67	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Positive-QTOF	splash10-00kb-0930000000-55dd37c020b42df187be	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Positive-QTOF	splash10-0f89-1900000000-2457496c6bd32d993599	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Positive-QTOF	splash10-000f-9200000000-a88e4c65deb278671b49	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Negative-QTOF	splash10-014j-1890000000-baa589914d69f1088bc3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Negative-QTOF	splash10-0ufs-1900000000-eaad561fa2f106c2f081	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Negative-QTOF	splash10-0udi-5900000000-9545c6d83b1973cae93e	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111746

KNApSAcK ID

Not Available

Chemspider ID

114174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128841

PDB ID

Not Available

ChEBI ID

61565

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1301381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Schiesel S, Lammerhofer M, Leitner A, Lindner W: Quantitative high-performance liquid chromatography-tandem mass spectrometry impurity profiling methods for the analysis of parenteral infusion solutions for amino acid supplementation containing L-alanyl-L-glutamine. J Chromatogr A. 2012 Oct 12;1259:111-20. doi: 10.1016/j.chroma.2012.01.020. Epub 2012 Jan 18. [PubMed:22305362 ]
Ornelas-Soares A, de Lencastre H, de Jonge BL, Tomasz A: Reduced methicillin resistance in a new Staphylococcus aureus transposon mutant that incorporates muramyl dipeptides into the cell wall peptidoglycan. J Biol Chem. 1994 Nov 4;269(44):27246-50. [PubMed:7961632 ]

Showing metabocard for Alanylglutamic acid (HMDB0028686)

MOL for HMDB0028686 (Alanylglutamic acid)

3D MOL for HMDB0028686 (Alanylglutamic acid)

3D SDF for HMDB0028686 (Alanylglutamic acid)

3D-SDF for HMDB0028686 (Alanylglutamic acid)

PDB for HMDB0028686 (Alanylglutamic acid)

3D PDB for HMDB0028686 (Alanylglutamic acid)

SMILES for HMDB0028686 (Alanylglutamic acid)

INCHI for HMDB0028686 (Alanylglutamic acid)

Structure for HMDB0028686 (Alanylglutamic acid)

3D Structure for HMDB0028686 (Alanylglutamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra