MiMeDB: Showing metabocard for Glutaminylleucine (MMDBc0000661)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:10 UTC

Update Date

2022-08-31 06:10:49 UTC

Metabolite ID

MMDBc0000661

Metabolite Identification

Common Name

Glutaminylleucine

Description

Glutaminylleucine, also known as Q-L or glu-leu, 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. Glutaminylleucine 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 glutaminylleucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylleucine.

Structure

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

HMDB0028801
     RDKit          3D
Glutaminylleucine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.2058    1.1199   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.3673   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.8864   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.6223   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -0.0492    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1785   -0.3320    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    0.7178   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.9247   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    0.4015   -0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8501    1.6515   -0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.3447    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -0.7923    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.3054    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    0.0837    0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    1.4669    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.5727    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.1655    2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.4030    2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    1.2014   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    1.5799   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.5896    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -0.8470    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -1.4201   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -1.6109   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -0.0857   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.7082   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.1367   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.0606    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -1.3089    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -0.2053   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    2.3675   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.4949   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.2721    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -1.2404    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.3559    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.5060   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.1475   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -0.1207    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.3037    3.1859 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 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  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

      
  Mrv1652304062013362D          

 18 17  0  0  0  0            999 V2000
 2504.5197 2503.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.5197 2503.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2326 2504.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9478 2503.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2326 2505.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.5197 2505.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2505.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2505.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3750 2505.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2506.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9478 2505.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2503.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3729 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2503.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2347 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9499 2503.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2347 2501.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000661

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-6(2)5-8(11(17)18)14-10(16)7(12)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1

> <INCHI_KEY>
ARPVSMCNIDAQBO-YUMQZZPRSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.306

> <EXACT_MASS>
259.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.997296606280077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-3.285560702609918

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.715295394058689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7779356185079145

> <JCHEM_PKA_STRONGEST_BASIC>
8.225671668304386

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
64.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028801
     RDKit          3D
Glutaminylleucine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.2058    1.1199   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.3673   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.8864   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.6223   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -0.0492    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1785   -0.3320    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    0.7178   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.9247   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    0.4015   -0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8501    1.6515   -0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.3447    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -0.7923    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.3054    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    0.0837    0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    1.4669    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.5727    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.1655    2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.4030    2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    1.2014   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    1.5799   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.5896    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -0.8470    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -1.4201   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -1.6109   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -0.0857   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.7082   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.1367   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.0606    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -1.3089    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -0.2053   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    2.3675   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.4949   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.2721    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -1.2404    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.3559    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.5060   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.1475   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -0.1207    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.3037    3.1859 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 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  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4675.1034672.507   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4675.1034674.048   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4676.4344674.821   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4677.7694674.048   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4676.4344676.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4675.1034677.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4673.7694676.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4672.4354677.130   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    4671.1004676.362   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    4672.4354678.672   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    4677.7694677.130   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    4673.7694671.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4672.4354672.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4671.0964671.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4672.4354674.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4676.4384671.739   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4677.7734672.507   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4676.4384670.197   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028801
HETATM    1  C1  UNL     1      -4.206   1.120  -0.515  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.883  -0.367  -0.568  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.616  -0.886  -1.814  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.432  -0.622  -0.758  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.585  -0.049   0.328  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.179  -0.332   0.074  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.739   0.718  -0.143  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.413   1.925  -0.133  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.191   0.402  -0.404  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.850   1.651  -0.674  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.665  -0.345   0.792  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.073  -0.792   0.814  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.037   0.305   0.797  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.428   0.084   0.442  1.00  0.00           N  
HETATM   15  O2  UNL     1       4.679   1.467   1.095  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.892  -0.573   1.669  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.015  -1.166   2.330  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.156  -0.403   2.193  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.321   1.201  -0.440  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.896   1.580  -1.483  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.723   1.590   0.360  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.329  -0.847   0.299  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.893  -1.420  -2.475  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.379  -1.611  -1.503  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.098  -0.086  -2.378  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.217  -1.708  -0.854  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.119  -0.137  -1.711  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.698   1.061   0.307  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.157  -1.309   0.048  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.238  -0.205  -1.343  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.185   2.368  -1.089  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.568   1.495  -1.416  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.415   0.272   1.690  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.981  -1.240   0.900  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.267  -1.356   1.778  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.319  -1.506  -0.004  1.00  0.00           H  
HETATM   37  H19 UNL     1       6.633   0.148  -0.577  1.00  0.00           H  
HETATM   38  H20 UNL     1       7.132  -0.121   1.181  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.334  -0.304   3.186  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   16   28
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   11   30
CONECT   10   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   15   15
CONECT   14   37   38
CONECT   16   17   17   18
CONECT   18   39
END

HMDB0028801
     RDKit          3D
Glutaminylleucine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.2058    1.1199   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.3673   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.8864   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.6223   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -0.0492    0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1785   -0.3320    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    0.7178   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.9247   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    0.4015   -0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8501    1.6515   -0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.3447    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -0.7923    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.3054    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    0.0837    0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    1.4669    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.5727    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.1655    2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.4030    2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    1.2014   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    1.5799   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.5896    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -0.8470    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -1.4201   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -1.6109   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -0.0857   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.7082   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.1367   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.0606    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -1.3089    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -0.2053   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    2.3675   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.4949   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.2721    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -1.2404    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.3559    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.5060   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.1475   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -0.1207    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.3037    3.1859 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 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  1
  6 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

Synonyms

Value	Source
(2S)-2-[(2S)-2-Amino-4-carbamoylbutanamido]-4-methylpentanoic acid	ChEBI
(2S)-2-{[(2S)-2,5-diamino-5-oxopentanoyl]amino}-4-methylpentanoic acid	ChEBI
Glu-leu	ChEBI
Glutamine leucine dipeptide	ChEBI
Glutaminyl-leucine	ChEBI
L-GLN-L-Leu	ChEBI
N-L-Glutaminyl-L-leucine	ChEBI
Q-L	ChEBI
Q-L Dipeptide	ChEBI
QL	ChEBI
QL Dipeptide	ChEBI
(2S)-2-[(2S)-2-Amino-4-carbamoylbutanamido]-4-methylpentanoate	Generator
(2S)-2-{[(2S)-2,5-diamino-5-oxopentanoyl]amino}-4-methylpentanoate	Generator
GLN-Leu	HMDB
L-Glutaminyl-L-leucine	HMDB
N-Glutaminylleucine	HMDB
Glutamine-leucine dipeptide	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-4-methylpentanoate	HMDB
Glutaminylleucine	HMDB, ChEBI

Molecular Formula

C₁₁H₂₁N₃O₄

Average Mass

259.306

Monoisotopic Mass

259.153206168

IUPAC Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H21N3O4/c1-6(2)5-8(11(17)18)14-10(16)7(12)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1

InChI Key

ARPVSMCNIDAQBO-YUMQZZPRSA-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
Glutamine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.16 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.08 m³·mol⁻¹	ChemAxon
Polarizability	27 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-1390000000-08d6c64cf8b251c2998f	2018-11-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9850000000-66d986d7b950450cf701	2018-11-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9100000000-bbee2f4a332dbeed506a	2018-11-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0490000000-6e1cd5e8a50969f75475	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-6930000000-52e4c4a665d2bdfd72d7	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-9500000000-810d290195a9f25010a2	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-3bf05694c9a6a4f66cff	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1910000000-ec65c5d2d74d97a43111	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9400000000-e362ba4672479f4693ac	2021-10-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	3	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Actinobacteria	1	Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Proteobacteria	1	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0028801

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111849

KNApSAcK ID

Not Available

Chemspider ID

57558415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44232492

PDB ID

Not Available

ChEBI ID

141429

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for Glutaminylleucine (MMDBc0000661)

MOL for #<Metabolite:0x00007fdb4e55d5a8>

3D MOL for #<Metabolite:0x00007fdb4e55d5a8>

3D SDF for #<Metabolite:0x00007fdb4e55d5a8>

3D-SDF for #<Metabolite:0x00007fdb4e55d5a8>

PDB for #<Metabolite:0x00007fdb4e55d5a8>

3D PDB for #<Metabolite:0x00007fdb4e55d5a8>

SMILES for #<Metabolite:0x00007fdb4e55d5a8>

INCHI for #<Metabolite:0x00007fdb4e55d5a8>

Structure for #<Metabolite:0x00007fdb4e55d5a8>

3D Structure for #<Metabolite:0x00007fdb4e55d5a8>