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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:01 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028928

Secondary Accession Numbers

HMDB28928

Metabolite Identification

Common Name

Leucyl-Glutamate

Description

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

Structure

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

HMDB0028928
     RDKit          3D
Leucyl-Glutamate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.5032   -1.1743   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -0.0145   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.0967   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.4548    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.9485    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.3382    2.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.0159    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -0.6052    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.3266   -0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -1.2788   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.4289   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.5723    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    1.3782    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    1.1651   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    2.3948    0.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -2.3409   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.4167   -2.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -3.3470   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.8686   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.8971   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.8026   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -0.3314    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.5602   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.6772   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.9316   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.2795    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.3841    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    1.9133    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.8586    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.4001    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    0.1005   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -1.7300    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0633   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1320   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.1904    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.0160    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    3.2767    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -3.6271   -0.8766 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 18 38  1  0
M  END


  Mrv1652304062013552D          

 18 17  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028928

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)

> <INCHI_KEY>
NFNVDJGXRFEYTK-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.29

> <EXACT_MASS>
260.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.51867340247062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-4-methylpentanamido)pentanedioic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-2.7762786537194533

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.076114071694041

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.375098640906803

> <JCHEM_PKA_STRONGEST_BASIC>
8.432592404424357

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.25870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamic acid, N-L-leucyl-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028928
     RDKit          3D
Leucyl-Glutamate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.5032   -1.1743   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -0.0145   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.0967   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.4548    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.9485    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.3382    2.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.0159    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -0.6052    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.3266   -0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -1.2788   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.4289   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.5723    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    1.3782    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    1.1651   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    2.3948    0.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -2.3409   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.4167   -2.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -3.3470   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.8686   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.8971   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.8026   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -0.3314    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.5602   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.6772   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.9316   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.2795    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.3841    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    1.9133    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.8586    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.4001    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    0.1005   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -1.7300    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0633   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1320   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.1904    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.0160    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    3.2767    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -3.6271   -0.8766 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 18 38  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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.907   3.795   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   8.415   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028928
HETATM    1  C1  UNL     1      -2.503  -1.174  -0.861  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.165  -0.015  -0.204  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.328   1.097  -1.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.629   0.455   1.079  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.242   0.949   1.189  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.131   1.338   2.642  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.160  -0.016   1.017  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.321  -0.605   2.015  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.399  -0.327  -0.248  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.487  -1.279  -0.376  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.711  -0.429  -0.731  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.973   0.572   0.369  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.141   1.378   0.021  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.745   1.165  -1.059  1.00  0.00           O  
HETATM   15  O3  UNL     1       4.641   2.395   0.832  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.284  -2.341  -1.350  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.242  -2.417  -2.038  1.00  0.00           O  
HETATM   18  O5  UNL     1       2.240  -3.347  -1.582  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.321  -1.869  -1.242  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.969  -0.897  -1.796  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.922  -1.803  -0.174  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.238  -0.331   0.008  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.335   1.560  -1.202  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.204   0.677  -2.253  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.601   1.932  -1.028  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.315   1.279   1.440  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.751  -0.384   1.817  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.062   1.913   0.661  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.993   1.859   2.906  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.214   0.400   3.138  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.079   0.100  -1.146  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.749  -1.730   0.617  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.588  -1.063  -0.911  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.418   0.132  -1.648  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.053   1.190   0.504  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.170  -0.016   1.311  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.941   3.277   0.393  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.901  -3.627  -0.877  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6    7   28
CONECT    6   29   30
CONECT    7    8    8    9
CONECT    9   10   31
CONECT   10   11   16   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   14   15
CONECT   15   37
CONECT   16   17   17   18
CONECT   18   38
END

HMDB0028928
     RDKit          3D
Leucyl-Glutamate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.5032   -1.1743   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -0.0145   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.0967   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.4548    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.9485    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.3382    2.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.0159    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -0.6052    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.3266   -0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -1.2788   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.4289   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.5723    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    1.3782    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    1.1651   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    2.3948    0.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -2.3409   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.4167   -2.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -3.3470   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.8686   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.8971   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.8026   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -0.3314    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.5602   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.6772   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.9316   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.2795    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.3841    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    1.9133    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.8586    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.4001    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    0.1005   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -1.7300    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0633   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1320   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.1904    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.0160    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    3.2767    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -3.6271   -0.8766 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 18 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Leucyl-glutamic acid	Generator
L-e Dipeptide	HMDB
L-Leucyl-L-glutamate	HMDB
LE dipeptide	HMDB
Leu-glu	HMDB
Leucine glutamate dipeptide	HMDB
Leucine-glutamate dipeptide	HMDB
Leucylglutamate	HMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]pentanedioate	HMDB

Chemical Formula

C₁₁H₂₀N₂O₅

Average Molecular Weight

260.29

Monoisotopic Molecular Weight

260.137221752

IUPAC Name

2-(2-amino-4-methylpentanamido)pentanedioic acid

Traditional Name

L-glutamic acid, N-L-leucyl-

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)

InChI Key

NFNVDJGXRFEYTK-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
Glutamic acid or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxylic acid salt
Amino acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 25037050)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.78	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.4 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	8.43	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	8	ChemAxon
Refractivity	62.26 m³·mol⁻¹	ChemAxon
Polarizability	26.52 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]+	162.332	31661259
DarkChem	[M-H]-	157.917	31661259
DeepCCS	[M+H]+	164.318	30932474
DeepCCS	[M-H]-	161.549	30932474
DeepCCS	[M-2H]-	195.987	30932474
DeepCCS	[M+Na]+	172.27	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	157.5	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.1	32859911
AllCCS	[M-H]-	159.8	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	161.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Glutamate	CC(C)CC(N)C(=O)NC(CCC(O)=O)C(O)=O	3308.4	Standard polar	33892256
Leucyl-Glutamate	CC(C)CC(N)C(=O)NC(CCC(O)=O)C(O)=O	1930.6	Standard non polar	33892256
Leucyl-Glutamate	CC(C)CC(N)C(=O)NC(CCC(O)=O)C(O)=O	2171.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Glutamate,1TMS,isomer #1	CC(C)CC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2175.6	Semi standard non polar	33892256
Leucyl-Glutamate,1TMS,isomer #2	CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2166.6	Semi standard non polar	33892256
Leucyl-Glutamate,1TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2228.4	Semi standard non polar	33892256
Leucyl-Glutamate,1TMS,isomer #4	CC(C)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2188.1	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #1	CC(C)CC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.8	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2237.6	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #3	CC(C)CC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2188.6	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2246.4	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #5	CC(C)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2185.9	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #6	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2403.5	Semi standard non polar	33892256
Leucyl-Glutamate,2TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2260.5	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.4	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2224.8	Standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2151.8	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #2	CC(C)CC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2232.2	Standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #3	CC(C)CC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2402.3	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #3	CC(C)CC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2313.9	Standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2235.0	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2278.2	Standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #5	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2410.8	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #5	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2287.4	Standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2237.6	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2242.8	Standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2403.4	Semi standard non polar	33892256
Leucyl-Glutamate,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2316.1	Standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #1	CC(C)CC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2322.8	Semi standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #1	CC(C)CC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2361.9	Standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2204.2	Semi standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2310.7	Standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #3	CC(C)CC(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2380.5	Semi standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #3	CC(C)CC(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2402.8	Standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #4	CC(C)CC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2399.4	Semi standard non polar	33892256
Leucyl-Glutamate,4TMS,isomer #4	CC(C)CC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2371.2	Standard non polar	33892256
Leucyl-Glutamate,5TMS,isomer #1	CC(C)CC(C(=O)N(C(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	2374.8	Semi standard non polar	33892256
Leucyl-Glutamate,5TMS,isomer #1	CC(C)CC(C(=O)N(C(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	2448.7	Standard non polar	33892256
Leucyl-Glutamate,1TBDMS,isomer #1	CC(C)CC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2424.9	Semi standard non polar	33892256
Leucyl-Glutamate,1TBDMS,isomer #2	CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2422.6	Semi standard non polar	33892256
Leucyl-Glutamate,1TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2466.2	Semi standard non polar	33892256
Leucyl-Glutamate,1TBDMS,isomer #4	CC(C)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2414.2	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #1	CC(C)CC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2630.9	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2699.8	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #3	CC(C)CC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2650.4	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2699.2	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #5	CC(C)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.5	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #6	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2816.6	Semi standard non polar	33892256
Leucyl-Glutamate,2TBDMS,isomer #7	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2707.4	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2877.4	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2759.4	Standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(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	2851.9	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(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	2769.7	Standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #3	CC(C)CC(C(=O)NC(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	3057.2	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #3	CC(C)CC(C(=O)NC(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	2827.7	Standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2912.8	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2779.6	Standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #5	CC(C)CC(C(=O)NC(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	3044.8	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #5	CC(C)CC(C(=O)NC(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	2786.8	Standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #6	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2911.9	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #6	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2758.5	Standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #7	CC(C)CC(C(=O)N(C(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	3060.1	Semi standard non polar	33892256
Leucyl-Glutamate,3TBDMS,isomer #7	CC(C)CC(C(=O)N(C(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	2798.5	Standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #1	CC(C)CC(C(=O)NC(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	3235.1	Semi standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #1	CC(C)CC(C(=O)NC(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	3032.2	Standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3074.9	Semi standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	2993.7	Standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #3	CC(C)CC(C(=O)N(C(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	3282.5	Semi standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #3	CC(C)CC(C(=O)N(C(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	3048.4	Standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #4	CC(C)CC(C(=O)N(C(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	3271.8	Semi standard non polar	33892256
Leucyl-Glutamate,4TBDMS,isomer #4	CC(C)CC(C(=O)N(C(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	3030.9	Standard non polar	33892256
Leucyl-Glutamate,5TBDMS,isomer #1	CC(C)CC(C(=O)N(C(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	3481.0	Semi standard non polar	33892256
Leucyl-Glutamate,5TBDMS,isomer #1	CC(C)CC(C(=O)N(C(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	3272.2	Standard non polar	33892256

Spectra

GC-MS Spectra

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

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 10V, Positive-QTOF	splash10-01ox-2290000000-1cbb343f85aba0fadb41	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 20V, Positive-QTOF	splash10-0gbi-9730000000-5704bf445d67c805c608	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 40V, Positive-QTOF	splash10-0ap0-9100000000-5d32e726911b81794e85	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 10V, Negative-QTOF	splash10-0a4i-0190000000-85285a042435cfa2ab07	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 20V, Negative-QTOF	splash10-05ow-0950000000-8a9ca5dc0ba237031583	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 40V, Negative-QTOF	splash10-0m2a-5900000000-9e1eeb3661293488d506	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 10V, Positive-QTOF	splash10-03di-2790000000-eb83b287c0a3113f1b9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 20V, Positive-QTOF	splash10-001a-6910000000-70177a9b2b75cd4ad231	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 40V, Positive-QTOF	splash10-007c-9100000000-b773096e3763eb6b0cf7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 10V, Negative-QTOF	splash10-052f-0290000000-2e63f00fedb3bdf3c8f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 20V, Negative-QTOF	splash10-0ufr-0900000000-757fc24e945fc36af832	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Glutamate 40V, Negative-QTOF	splash10-0006-9700000000-1d39ded0f132cd641ff6	2021-09-22	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

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 ]
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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111955

KNApSAcK ID

Not Available

Chemspider ID

4424891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5259589

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Leucyl-Glutamate (HMDB0028928)

MOL for HMDB0028928 (Leucyl-Glutamate)

3D MOL for HMDB0028928 (Leucyl-Glutamate)

3D SDF for HMDB0028928 (Leucyl-Glutamate)

3D-SDF for HMDB0028928 (Leucyl-Glutamate)

PDB for HMDB0028928 (Leucyl-Glutamate)

3D PDB for HMDB0028928 (Leucyl-Glutamate)

SMILES for HMDB0028928 (Leucyl-Glutamate)

INCHI for HMDB0028928 (Leucyl-Glutamate)

Structure for HMDB0028928 (Leucyl-Glutamate)

3D Structure for HMDB0028928 (Leucyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra