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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:59 UTC

Update Date

2021-09-14 15:43:53 UTC

HMDB ID

HMDB0028921

Secondary Accession Numbers

HMDB28921

Metabolite Identification

Common Name

Isoleucyl-Gamma-glutamate

Description

Isoleucyl-Gamma-glutamate is a dipeptide composed of isoleucine and gamma-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

HMDB0028921
     RDKit          3D
Isoleucyl-Gamma-glutamate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.8456    0.7585    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    0.4683    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1775   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -0.9938   -1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.0445   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    1.2424   -1.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.1745   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.2519   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.3924   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.5123    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.7299    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.0580    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.0309    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.7143    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.7393    1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.2407   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.1801   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -0.0677   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.1712    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    1.3840   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    1.3105    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.4816    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.3024    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.0743   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7595   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.4237   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.7248   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.0080   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    1.5832   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    1.9711   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -2.4286    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -1.9089    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -1.4955    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.8634    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.3516    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.2610   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    2.3805    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    1.2984    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692   -0.7094   -0.6913 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
M  END

  Mrv1652304062013542D          

 18 17  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 N   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
    9.2368    2.8579    0.0000 C   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
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   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 O   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 N   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
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028921

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
PFUZINYUQIJPNG-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.3021

> <EXACT_MASS>
259.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.99509579821266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-3-methylpentanoyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.076673867581605

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.622568497889848

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8451506819271906

> <JCHEM_PKA_STRONGEST_BASIC>
9.410425175054558

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
64.12599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-amino-3-methylpentanoyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028921
     RDKit          3D
Isoleucyl-Gamma-glutamate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.8456    0.7585    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    0.4683    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1775   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -0.9938   -1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.0445   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    1.2424   -1.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.1745   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.2519   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.3924   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.5123    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.7299    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.0580    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.0309    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.7143    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.7393    1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.2407   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.1801   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -0.0677   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.1712    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    1.3840   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    1.3105    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.4816    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.3024    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.0743   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7595   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.4237   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.7248   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.0080   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    1.5832   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    1.9711   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -2.4286    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -1.9089    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -1.4955    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.8634    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.3516    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.2610   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    2.3805    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    1.2984    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692   -0.7094   -0.6913 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  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  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.241   6.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028921
HETATM    1  C1  UNL     1      -4.846   0.759   0.415  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.367   0.468   0.270  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.098   0.177  -1.161  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.850  -0.994  -1.705  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.612   0.044  -1.489  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.898   1.242  -1.190  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.032  -1.175  -0.964  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.689  -2.252  -1.306  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.076  -1.392  -0.176  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.024  -0.512   0.395  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.025   0.730   0.275  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.157  -1.058   1.231  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.106   0.031   1.589  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.800   0.714   0.455  1.00  0.00           C  
HETATM   15  N3  UNL     1       4.677   1.739   1.035  1.00  0.00           N  
HETATM   16  C11 UNL     1       4.662  -0.241  -0.286  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.102  -1.180  -0.905  1.00  0.00           O  
HETATM   18  O4  UNL     1       6.022  -0.068  -0.270  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.459  -0.171   0.394  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.222   1.384  -0.432  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.057   1.310   1.349  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.192  -0.482   0.856  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.788   1.302   0.661  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.434   1.074  -1.762  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.924  -1.759  -0.881  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.421  -1.424  -2.618  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.935  -0.725  -1.887  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.630  -0.008  -2.630  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.311   1.583  -1.971  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.422   1.971  -0.698  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.286  -2.429   0.071  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.623  -1.909   0.711  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.722  -1.495   2.175  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.587   0.863   2.159  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.898  -0.352   2.274  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.137   1.261  -0.218  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.135   2.381   1.662  1.00  0.00           H  
HETATM   38  H20 UNL     1       5.479   1.298   1.527  1.00  0.00           H  
HETATM   39  H21 UNL     1       6.669  -0.709  -0.691  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   11   12
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   16   36
CONECT   15   37   38
CONECT   16   17   17   18
CONECT   18   39
END

HMDB0028921
     RDKit          3D
Isoleucyl-Gamma-glutamate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.8456    0.7585    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    0.4683    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1775   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -0.9938   -1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.0445   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    1.2424   -1.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.1745   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.2519   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.3924   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.5123    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.7299    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.0580    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.0309    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.7143    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.7393    1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.2407   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.1801   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -0.0677   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.1712    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    1.3840   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    1.3105    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.4816    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.3024    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.0743   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7595   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.4237   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.7248   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.0080   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    1.5832   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    1.9711   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -2.4286    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -1.9089    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -1.4955    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.8634    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.3516    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.2610   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    2.3805    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    1.2984    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692   -0.7094   -0.6913 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoleucyl-g-glutamate	Generator
Isoleucyl-g-glutamic acid	Generator
Isoleucyl-gamma-glutamic acid	Generator
Isoleucyl-γ-glutamate	Generator
Isoleucyl-γ-glutamic acid	Generator
I-ge dipeptide	HMDB
IGE dipeptide	HMDB
Ile-gglu	HMDB
Isoleucine gamma-glutamate dipeptide	HMDB
Isoleucine-gamma-glutamate dipeptide	HMDB
Isoleucylgamma-glutamate	HMDB
L-Isoleucyl-L-gamma-glutamate	HMDB
2-Amino-4-[(2-amino-3-methylpentanoyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₁₁H₂₁N₃O₄

Average Molecular Weight

259.3021

Monoisotopic Molecular Weight

259.153206175

IUPAC Name

2-amino-4-[(2-amino-3-methylpentanoyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(2-amino-3-methylpentanoyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

PFUZINYUQIJPNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Isoleucine or derivatives
Alpha-amino acid amide
Alpha-amino acid
Branched fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028921)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	-3.16	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.96 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.13 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.839	31661259
DarkChem	[M-H]-	160.23	31661259
DeepCCS	[M+H]+	160.743	30932474
DeepCCS	[M-H]-	158.385	30932474
DeepCCS	[M-2H]-	191.512	30932474
DeepCCS	[M+Na]+	166.836	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	162.7	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Gamma-glutamate	CCC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	3051.4	Standard polar	33892256
Isoleucyl-Gamma-glutamate	CCC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	2012.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate	CCC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	2300.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Gamma-glutamate,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2277.0	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2313.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TMS,isomer #3	CCC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2348.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2252.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2331.7	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2297.7	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #2	CCC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2336.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #2	CCC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2236.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2194.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2279.2	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2394.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2287.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #5	CCC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2445.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #5	CCC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2342.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2313.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2283.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2307.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2301.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #8	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2502.6	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TMS,isomer #8	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2306.1	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2390.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2330.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #10	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2410.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #10	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2447.2	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2450.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2415.5	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2250.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2345.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2234.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2369.5	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #5	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2482.1	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #5	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2353.7	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #6	CCC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2512.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #6	CCC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2393.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2353.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2345.2	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2539.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2400.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #9	CCC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2407.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TMS,isomer #9	CCC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2417.7	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #1	CCC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #1	CCC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2445.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2292.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2397.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2502.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2413.9	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2398.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2472.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #5	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2409.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #5	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2489.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #6	CCC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.7	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #6	CCC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2462.9	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #7	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2661.0	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #7	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2517.2	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2452.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2480.1	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #1	CCC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2423.0	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #1	CCC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2518.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2642.0	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2535.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2440.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2502.9	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2645.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2597.6	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,6TMS,isomer #1	CCC(C)C(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2669.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,6TMS,isomer #1	CCC(C)C(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2630.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2542.1	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2565.1	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2601.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2477.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2791.1	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2678.7	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2818.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2637.6	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2653.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2854.7	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2661.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #5	CCC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #5	CCC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.2	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2746.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2668.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2752.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2689.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #8	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.0	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,2TBDMS,isomer #8	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2668.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3054.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2837.7	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3070.6	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(N)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	3099.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(N)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	2892.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2872.9	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2907.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #5	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.1	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #5	CCC(C)C(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.4	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(=O)CCC(N[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	3169.8	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(=O)CCC(N[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	2884.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3017.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2856.5	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2877.1	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #9	CCC(C)C(C(=O)N(C(=O)CCC(N)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	3047.0	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,3TBDMS,isomer #9	CCC(C)C(C(=O)N(C(=O)CCC(N)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	2931.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(=O)CCC(N[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	3347.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(=O)CCC(N[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	3079.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.4	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.9	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.2	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(N)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	3230.9	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(N)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	3132.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3266.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.6	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #6	CCC(C)C(C(=O)N(C(=O)CCC(N[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	3306.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #6	CCC(C)C(C(=O)N(C(=O)CCC(N[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	3116.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #7	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([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	3493.7	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #7	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([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	3105.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,4TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.5	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.1	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3327.3	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3683.5	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #2	CCC(C)C(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.0	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3486.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.8	Standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.3	Semi standard non polar	33892256
Isoleucyl-Gamma-glutamate,5TBDMS,isomer #4	CCC(C)C(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3367.7	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-Gamma-glutamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01x9-9520000000-bc02c78fa2dea60b371d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Gamma-glutamate GC-MS (1 TMS) - 70eV, Positive	splash10-05ar-9221000000-938b1ad503da5052155e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Gamma-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 - Isoleucyl-Gamma-glutamate 10V, Positive-QTOF	splash10-03dr-5980000000-b308f71c8419025e6648	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 20V, Positive-QTOF	splash10-00kr-9710000000-90252c06ae462c187a09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0a4i-9000000000-dbaf2c3e018d906bd161	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 10V, Negative-QTOF	splash10-0a4i-0290000000-71dd433072a84d825e0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 20V, Negative-QTOF	splash10-004i-2950000000-42d14bae63e1c247430f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 40V, Negative-QTOF	splash10-0596-9300000000-7a5f0d9daee8696c64e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 10V, Positive-QTOF	splash10-03di-0390000000-1edb4e839a0cf72339ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 20V, Positive-QTOF	splash10-03ec-4960000000-aa5b2fa72c77dd7805ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0a4i-9200000000-60ea09fc7055f4d6d99d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 10V, Negative-QTOF	splash10-0a4i-0190000000-febbe8aba7db8b744547	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 20V, Negative-QTOF	splash10-0a6u-4930000000-0244690d613c6ebf7812	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Gamma-glutamate 40V, Negative-QTOF	splash10-0006-9200000000-15ca100fbf419a2613fc	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111949

KNApSAcK ID

Not Available

Chemspider ID

35032816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750772

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 Isoleucyl-Gamma-glutamate (HMDB0028921)

MOL for HMDB0028921 (Isoleucyl-Gamma-glutamate)

3D MOL for HMDB0028921 (Isoleucyl-Gamma-glutamate)

3D SDF for HMDB0028921 (Isoleucyl-Gamma-glutamate)

3D-SDF for HMDB0028921 (Isoleucyl-Gamma-glutamate)

PDB for HMDB0028921 (Isoleucyl-Gamma-glutamate)

3D PDB for HMDB0028921 (Isoleucyl-Gamma-glutamate)

SMILES for HMDB0028921 (Isoleucyl-Gamma-glutamate)

INCHI for HMDB0028921 (Isoleucyl-Gamma-glutamate)

Structure for HMDB0028921 (Isoleucyl-Gamma-glutamate)

3D Structure for HMDB0028921 (Isoleucyl-Gamma-glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra