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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:56 UTC

Update Date

2022-09-22 18:34:22 UTC

HMDB ID

HMDB0028906

Secondary Accession Numbers

HMDB28906

Metabolite Identification

Common Name

Isoleucyl-Glutamate

Description

Isoleucyl-Glutamate is a dipeptide composed of isoleucine 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

HMDB0028906
     RDKit          3D
Isoleucyl-Glutamate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4206    0.7054    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.4485    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.3248   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.2446   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.8155    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    2.0952    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.8084   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.8409   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -0.3204   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.4097   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.0688    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -0.2788    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.0662    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.0072    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    1.2561    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.2683   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.7288   -2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.5632   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    0.3748    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.3792    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    1.2115   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6272    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.3831    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -1.2664    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.9746   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.5954   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.7535   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.6596    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    2.3898   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.8117    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.2034    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.5874   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -2.0894    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -1.1685   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.8242    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.2310    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    1.0750    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.1685   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 23  1  0
  3 24  1  0
  4 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


  Mrv1652304062013512D          

 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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    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
  3  4  1  0  0  0  0
  3  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>
HMDB0028906

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
KTGFOCFYOZQVRJ-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.29

> <EXACT_MASS>
260.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.27736475223947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)pentanedioic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-2.6617922391250612

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.193427839883239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4506106375878955

> <JCHEM_PKA_STRONGEST_BASIC>
8.506623138670772

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.18170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028906
     RDKit          3D
Isoleucyl-Glutamate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4206    0.7054    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.4485    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.3248   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.2446   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.8155    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    2.0952    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.8084   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.8409   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -0.3204   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.4097   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.0688    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -0.2788    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.0662    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.0072    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    1.2561    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.2683   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.7288   -2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.5632   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    0.3748    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.3792    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    1.2115   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6272    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.3831    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -1.2664    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.9746   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.5954   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.7535   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.6596    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    2.3898   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.8117    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.2034    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.5874   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -2.0894    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -1.1685   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.8242    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.2310    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    1.0750    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.1685   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 23  1  0
  3 24  1  0
  4 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      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   7.645   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                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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    HMDB0028906
HETATM    1  C1  UNL     1      -4.421   0.705   0.575  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.492  -0.449   0.764  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.200  -0.325  -0.033  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.540  -0.245  -1.506  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.361   0.816   0.434  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.025   2.095   0.317  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.034   0.808  -0.213  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.348   1.841  -0.815  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.798  -0.320  -0.165  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.116  -0.410  -0.765  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.041  -1.069   0.208  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.135  -0.279   1.484  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.670   1.066   1.188  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.946   2.007   0.784  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.056   1.256   1.381  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.975  -1.268  -1.997  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.855  -1.729  -2.273  1.00  0.00           O  
HETATM   18  O5  UNL     1       3.037  -1.563  -2.829  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.499   0.375   0.583  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.278   1.379   1.461  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.254   1.211  -0.381  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.223  -0.627   1.825  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.982  -1.383   0.415  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.641  -1.266   0.119  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.384  -0.975  -1.671  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.724  -0.595  -2.164  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.886   0.754  -1.822  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.179   0.660   1.523  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.174   2.390  -0.672  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.492   2.812   0.877  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.482  -1.203   0.340  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.433   0.587  -1.109  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.686  -2.089   0.497  1.00  0.00           H  
HETATM   34  H16 UNL     1       4.070  -1.169  -0.243  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.854  -0.824   2.144  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.127  -0.231   1.958  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.342   1.075   2.357  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.816  -2.169  -2.578  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    5   24
CONECT    4   25   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

HMDB0028906
     RDKit          3D
Isoleucyl-Glutamate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4206    0.7054    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.4485    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.3248   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.2446   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.8155    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    2.0952    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.8084   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.8409   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -0.3204   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.4097   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.0688    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -0.2788    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.0662    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.0072    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    1.2561    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.2683   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.7288   -2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.5632   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    0.3748    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.3792    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    1.2115   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6272    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.3831    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -1.2664    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.9746   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.5954   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.7535   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.6596    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    2.3898   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.8117    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.2034    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.5874   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -2.0894    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -1.1685   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.8242    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.2310    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    1.0750    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.1685   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 23  1  0
  3 24  1  0
  4 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoleucyl-glutamic acid	Generator
I-e dipeptide	HMDB
IE dipeptide	HMDB
Ile-glu	HMDB
Isoleucine glutamate dipeptide	HMDB
Isoleucine-glutamate dipeptide	HMDB
Isoleucylglutamate	HMDB
L-Isoleucyl-L-glutamate	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]pentanedioate	HMDB

Chemical Formula

C₁₁H₂₀N₂O₅

Average Molecular Weight

260.29

Monoisotopic Molecular Weight

260.137221752

IUPAC Name

2-(2-amino-3-methylpentanamido)pentanedioic acid

Traditional Name

2-(2-amino-3-methylpentanamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

KTGFOCFYOZQVRJ-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
Isoleucine 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
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	-2.67	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.4 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.51	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	62.18 m³·mol⁻¹	ChemAxon
Polarizability	26.28 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]+	161.691	31661259
DarkChem	[M-H]-	159.399	31661259
DeepCCS	[M+H]+	158.704	30932474
DeepCCS	[M-H]-	156.346	30932474
DeepCCS	[M-2H]-	189.774	30932474
DeepCCS	[M+Na]+	165.94	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	163.1	32859911
AllCCS	[M+Na]+	163.9	32859911
AllCCS	[M-H]-	160.0	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.5	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.	1.6 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1378 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	308.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	919.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.7 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	289.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	596.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	629.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	237.0 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	916.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	421.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	385.5 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	308.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Glutamate	CCC(C)C(N)C(=O)NC(CCC(O)=O)C(O)=O	3323.3	Standard polar	33892256
Isoleucyl-Glutamate	CCC(C)C(N)C(=O)NC(CCC(O)=O)C(O)=O	1950.1	Standard non polar	33892256
Isoleucyl-Glutamate	CCC(C)C(N)C(=O)NC(CCC(O)=O)C(O)=O	2165.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Glutamate,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2194.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,1TMS,isomer #2	CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2185.8	Semi standard non polar	33892256
Isoleucyl-Glutamate,1TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2242.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2213.6	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #1	CCC(C)C(N)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2178.5	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2250.3	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2199.9	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2250.1	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2196.7	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #6	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2397.7	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2280.3	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2232.4	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.6	Standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2158.9	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2253.8	Standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #3	CCC(C)C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2410.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #3	CCC(C)C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2292.2	Standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2256.7	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2257.5	Standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #5	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2412.8	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #5	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2275.8	Standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2264.1	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2223.0	Standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #7	CCC(C)C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2406.5	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TMS,isomer #7	CCC(C)C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2303.9	Standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #1	CCC(C)C(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	2364.7	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #1	CCC(C)C(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	2332.2	Standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #2	CCC(C)C(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	2219.6	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #2	CCC(C)C(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	2285.9	Standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #3	CCC(C)C(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	2398.5	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #3	CCC(C)C(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	2377.8	Standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #4	CCC(C)C(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	2421.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TMS,isomer #4	CCC(C)C(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	2347.6	Standard non polar	33892256
Isoleucyl-Glutamate,5TMS,isomer #1	CCC(C)C(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	2408.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,5TMS,isomer #1	CCC(C)C(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	2413.6	Standard non polar	33892256
Isoleucyl-Glutamate,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2454.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,1TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2441.3	Semi standard non polar	33892256
Isoleucyl-Glutamate,1TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2482.3	Semi standard non polar	33892256
Isoleucyl-Glutamate,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2449.0	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2649.6	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2721.6	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #3	CCC(C)C(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	2667.9	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2711.0	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #5	CCC(C)C(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	2649.4	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #6	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.4	Semi standard non polar	33892256
Isoleucyl-Glutamate,2TBDMS,isomer #7	CCC(C)C(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	2732.3	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #1	CCC(C)C(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	2892.9	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #1	CCC(C)C(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	2744.0	Standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #2	CCC(C)C(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	2849.3	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #2	CCC(C)C(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	2809.6	Standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #3	CCC(C)C(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	3069.7	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #3	CCC(C)C(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	2792.9	Standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #4	CCC(C)C(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	2937.1	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #4	CCC(C)C(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	2756.2	Standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #5	CCC(C)C(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	3065.0	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #5	CCC(C)C(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	2754.3	Standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #6	CCC(C)C(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	2933.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #6	CCC(C)C(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	2735.9	Standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #7	CCC(C)C(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	3072.1	Semi standard non polar	33892256
Isoleucyl-Glutamate,3TBDMS,isomer #7	CCC(C)C(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	2775.2	Standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3247.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.7	Standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #2	CCC(C)C(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	3088.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #2	CCC(C)C(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	2967.5	Standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #3	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.8	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #3	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.1	Standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #4	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.2	Semi standard non polar	33892256
Isoleucyl-Glutamate,4TBDMS,isomer #4	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.9	Standard non polar	33892256
Isoleucyl-Glutamate,5TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.0	Semi standard non polar	33892256
Isoleucyl-Glutamate,5TBDMS,isomer #1	CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoleucyl-Glutamate 6V, Positive-QTOF	splash10-01p2-3890000000-702ed813818500f8b2a8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 10V, Positive-QTOF	splash10-01p6-3290000000-6a216574cdca864e2c14	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 20V, Positive-QTOF	splash10-014r-9520000000-96be1a8a4719c0561d68	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 40V, Positive-QTOF	splash10-0ap0-9100000000-fe4e7f37d7f4c064247e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 10V, Negative-QTOF	splash10-0a4i-0190000000-85285a042435cfa2ab07	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 20V, Negative-QTOF	splash10-07dn-0950000000-954ac3b1c4b1ef35798e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 40V, Negative-QTOF	splash10-0kdi-9800000000-5a43634e270c30ef6f76	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 10V, Positive-QTOF	splash10-03di-4980000000-cb8b2e7f3bf5bfd3122a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 20V, Positive-QTOF	splash10-000i-9500000000-c47fc1a096820367b155	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 40V, Positive-QTOF	splash10-0a4i-9100000000-3120bfe1527c7c7ca5cf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 10V, Negative-QTOF	splash10-0a4i-0190000000-15eadb1e7aef6938e35e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 20V, Negative-QTOF	splash10-0udj-0900000000-5b394f3b93d163d87962	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamate 40V, Negative-QTOF	splash10-0udl-5900000000-126a4803b1f9f20f7328	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

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
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	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
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	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

FDB111935

KNApSAcK ID

Not Available

Chemspider ID

16568323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218218

PDB ID

Not Available

ChEBI ID

177254

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

Dubourdieu M, Fox JL: Amino acid sequence of Desulfovibrio vulgaris flavodoxin. J Biol Chem. 1977 Feb 25;252(4):1453-63. [PubMed:402366 ]

Showing metabocard for Isoleucyl-Glutamate (HMDB0028906)

MOL for HMDB0028906 (Isoleucyl-Glutamate)

3D MOL for HMDB0028906 (Isoleucyl-Glutamate)

3D SDF for HMDB0028906 (Isoleucyl-Glutamate)

3D-SDF for HMDB0028906 (Isoleucyl-Glutamate)

PDB for HMDB0028906 (Isoleucyl-Glutamate)

3D PDB for HMDB0028906 (Isoleucyl-Glutamate)

SMILES for HMDB0028906 (Isoleucyl-Glutamate)

INCHI for HMDB0028906 (Isoleucyl-Glutamate)

Structure for HMDB0028906 (Isoleucyl-Glutamate)

3D Structure for HMDB0028906 (Isoleucyl-Glutamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra