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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:31 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0028800

Secondary Accession Numbers

HMDB28800

Metabolite Identification

Common Name

Glutaminylisoleucine

Description

Glutaminylisoleucine, also known as Q-i dipeptide or GLN-ile, 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. Glutaminylisoleucine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glutaminylisoleucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylisoleucine.

Structure

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

HMDB0028800
     RDKit          3D
Glutaminylisoleucine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.1284    1.6669    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    0.8464    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.0580   -0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3915   -0.6877   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -0.8663   -0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2429   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.6147    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.5591    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.0276    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3973   -0.5612    1.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.0573   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6364   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.5979   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    1.1942   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.0364   -2.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -1.5017   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4467   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -2.1753   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    2.5629    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.1653    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    2.0850    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    0.1759    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    1.5482    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.7677   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.5993   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.7327   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -0.2175   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.6694    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    0.5462   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.1219    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.3894    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.5628    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.1427   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    0.3740   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    1.6791    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.1418    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    0.7688   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.1284   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -3.1024   -2.6160 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  6
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  1
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

      
  Mrv1652304062013362D          

 18 17  0  0  0  0            999 V2000
 2504.5197 2503.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.5197 2503.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2326 2504.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9478 2503.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2326 2505.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.5197 2505.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2505.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2505.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3750 2505.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2506.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9478 2505.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2502.7172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.0901 2503.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3729 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2501.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2347 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9499 2503.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2347 2501.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028800

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-3-6(2)9(11(17)18)14-10(16)7(12)4-5-8(13)15/h6-7,9H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
XITLYYAIPBBHPX-ZKWXMUAHSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.306

> <EXACT_MASS>
259.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.889947090622663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-3.207612652115473

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618241241158664

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7742381703688563

> <JCHEM_PKA_STRONGEST_BASIC>
8.22566358336494

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
64.00389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028800
     RDKit          3D
Glutaminylisoleucine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.1284    1.6669    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    0.8464    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.0580   -0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3915   -0.6877   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -0.8663   -0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2429   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.6147    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.5591    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.0276    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3973   -0.5612    1.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.0573   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6364   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.5979   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    1.1942   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.0364   -2.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -1.5017   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4467   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -2.1753   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    2.5629    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.1653    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    2.0850    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    0.1759    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    1.5482    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.7677   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.5993   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.7327   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -0.2175   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.6694    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    0.5462   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.1219    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.3894    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.5628    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.1427   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    0.3740   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    1.6791    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.1418    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    0.7688   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.1284   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -3.1024   -2.6160 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  6
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  1
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4675.1034672.507   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4675.1034674.048   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4676.4344674.821   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4677.7694674.048   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4676.4344676.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4675.1034677.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4673.7694676.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4672.4354677.130   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    4671.1004676.362   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    4672.4354678.672   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    4677.7694677.130   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    4673.7694671.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4672.4354672.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4671.0964671.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4673.7694670.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4676.4384671.739   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4677.7734672.507   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4676.4384670.197   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028800
HETATM    1  C1  UNL     1      -2.128   1.667   1.251  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.279   0.846   0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.080   0.058  -0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.392  -0.688  -0.716  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.913  -0.866  -0.476  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.630  -0.243  -0.308  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.317  -0.615   0.666  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.025  -1.559   1.447  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.631   0.028   0.834  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.397  -0.561   1.916  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.488  -0.057  -0.412  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.802   0.636  -0.106  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.712   0.598  -1.291  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.981   1.194  -1.192  1.00  0.00           N  
HETATM   15  O2  UNL     1       4.314   0.036  -2.330  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.893  -1.502  -1.843  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.917  -1.447  -2.607  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.035  -2.175  -2.242  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.553   2.563   1.799  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.506   1.165   2.020  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.581   2.085   0.408  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.676   0.176   1.590  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.141   1.548   0.583  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.970   0.768  -1.303  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.697  -0.599  -1.784  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.347  -1.733  -0.360  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.239  -0.218  -0.142  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.001  -1.669   0.304  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.362   0.546  -0.950  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.534   1.122   1.074  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.971  -0.389   2.837  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.623  -1.563   1.740  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.744  -1.143  -0.547  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.010   0.374  -1.290  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.561   1.679   0.188  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.333   0.142   0.713  1.00  0.00           H  
HETATM   37  H19 UNL     1       6.867   0.769  -1.534  1.00  0.00           H  
HETATM   38  H20 UNL     1       6.049   2.128  -0.746  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.020  -3.102  -2.616  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   16   28
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   11   30
CONECT   10   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   15   15
CONECT   14   37   38
CONECT   16   17   17   18
CONECT   18   39
END

HMDB0028800
     RDKit          3D
Glutaminylisoleucine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.1284    1.6669    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    0.8464    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.0580   -0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3915   -0.6877   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -0.8663   -0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2429   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.6147    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.5591    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.0276    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3973   -0.5612    1.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.0573   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6364   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.5979   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    1.1942   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.0364   -2.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -1.5017   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4467   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -2.1753   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    2.5629    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.1653    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    2.0850    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    0.1759    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    1.5482    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.7677   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.5993   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.7327   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -0.2175   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.6694    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    0.5462   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.1219    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.3894    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.5628    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.1427   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    0.3740   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    1.6791    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.1418    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    0.7688   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.1284   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -3.1024   -2.6160 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  6
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  9 30  1  1
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GLN-Ile	HMDB
L-Glutaminyl-L-isoleucine	HMDB
N-Glutaminylisoleucine	HMDB
N-L-Glutaminyl-L-isoleucine	HMDB
Glutaminyl-isoleucine	HMDB
Glutamine isoleucine dipeptide	HMDB
Glutamine-isoleucine dipeptide	HMDB
Q-I dipeptide	HMDB
QI dipeptide	HMDB
L-GLN-L-Ile	HMDB
(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylpentanoate	HMDB
Glutaminylisoleucine	HMDB

Chemical Formula

C₁₁H₂₁N₃O₄

Average Molecular Weight

259.306

Monoisotopic Molecular Weight

259.153206168

IUPAC Name

(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoic acid

CAS Registry Number

86416-45-7

SMILES

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

InChI Identifier

InChI=1S/C11H21N3O4/c1-3-6(2)9(11(17)18)14-10(16)7(12)4-5-8(13)15/h6-7,9H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1

InChI Key

XITLYYAIPBBHPX-ZKWXMUAHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27015276)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.21	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.93 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64 m³·mol⁻¹	ChemAxon
Polarizability	26.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.011	30932474
DeepCCS	[M-H]-	163.653	30932474
DeepCCS	[M-2H]-	196.685	30932474
DeepCCS	[M+Na]+	172.104	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	157.0	32859911
AllCCS	[M+NH4]+	162.9	32859911
AllCCS	[M+Na]+	163.7	32859911
AllCCS	[M-H]-	160.7	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	162.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	3082.8	Standard polar	33892256
Glutaminylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	2242.6	Standard non polar	33892256
Glutaminylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	2440.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C	2299.1	Semi standard non polar	33892256
Glutaminylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O	2327.0	Semi standard non polar	33892256
Glutaminylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O	2352.8	Semi standard non polar	33892256
Glutaminylisoleucine,1TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2239.1	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2344.5	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2229.2	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2353.6	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.8	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2239.2	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2185.8	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2396.1	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2332.7	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2279.7	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2243.9	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2469.7	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2304.4	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2250.2	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2306.7	Standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2452.3	Semi standard non polar	33892256
Glutaminylisoleucine,2TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2298.7	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2411.3	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2373.6	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2344.6	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2391.6	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2281.2	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2291.5	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2468.4	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2371.5	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2269.1	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2342.2	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2444.2	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2359.9	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2297.7	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2394.9	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2459.6	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2412.7	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2513.2	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2451.1	Standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2414.3	Semi standard non polar	33892256
Glutaminylisoleucine,3TMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2372.7	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2315.3	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2430.6	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2448.4	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2457.5	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2501.0	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2492.7	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2460.2	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2426.4	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2367.9	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2438.7	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2408.1	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2477.5	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2445.8	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2504.1	Standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2638.1	Semi standard non polar	33892256
Glutaminylisoleucine,4TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2536.4	Standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2425.1	Semi standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2511.1	Standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2469.6	Semi standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2536.5	Standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2620.6	Semi standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2575.6	Standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2607.3	Semi standard non polar	33892256
Glutaminylisoleucine,5TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2597.6	Standard non polar	33892256
Glutaminylisoleucine,6TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2651.8	Semi standard non polar	33892256
Glutaminylisoleucine,6TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2631.2	Standard non polar	33892256
Glutaminylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2545.1	Semi standard non polar	33892256
Glutaminylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2557.6	Semi standard non polar	33892256
Glutaminylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2603.4	Semi standard non polar	33892256
Glutaminylisoleucine,1TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2486.3	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2787.9	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2625.0	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2815.7	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2625.5	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2711.4	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2567.6	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2854.4	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2663.4	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.8	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2593.7	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2909.0	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2667.6	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2732.3	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2623.5	Standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2901.3	Semi standard non polar	33892256
Glutaminylisoleucine,2TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2658.9	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3066.7	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2867.4	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.4	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.0	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.4	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2830.8	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3138.1	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2886.2	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.3	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.2	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3101.5	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.9	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.0	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.1	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3167.1	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2920.7	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3211.9	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2915.5	Standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.6	Semi standard non polar	33892256
Glutaminylisoleucine,3TBDMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2878.4	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.1	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.9	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3340.8	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3096.9	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3411.1	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3105.1	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3339.7	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3092.4	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.9	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.0	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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	3317.6	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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	3101.1	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[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	3357.8	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[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	3106.2	Standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=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)C(=O)O	3496.3	Semi standard non polar	33892256
Glutaminylisoleucine,4TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=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)C(=O)O	3163.4	Standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=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	3499.4	Semi standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=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	3287.8	Standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[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	3575.0	Semi standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[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	3302.1	Standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3698.7	Semi standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3345.5	Standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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)[Si](C)(C)C(C)(C)C	3656.2	Semi standard non polar	33892256
Glutaminylisoleucine,5TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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)[Si](C)(C)C(C)(C)C	3355.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylisoleucine 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 - Glutaminylisoleucine 10V, Positive-QTOF	splash10-01ox-1390000000-dc80825ccb7749b6b8b5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 20V, Positive-QTOF	splash10-001i-9750000000-050a4a0fa06a04ee1ba4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 40V, Positive-QTOF	splash10-0a59-9100000000-50c98984ec1c702a8bc4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 10V, Negative-QTOF	splash10-0a4i-0190000000-bdbe9f7105d5010d5224	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 20V, Negative-QTOF	splash10-01po-5980000000-ce01e9fa9d93c18612f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 40V, Negative-QTOF	splash10-0006-9500000000-39bedb11d7753ebdecf0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 10V, Positive-QTOF	splash10-03di-0290000000-91b419fe20ae7deace15	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 20V, Positive-QTOF	splash10-0udi-2910000000-24db8f76d6fd29a36e02	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 40V, Positive-QTOF	splash10-0f79-9300000000-4ecd9869cfb55688f83b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 10V, Negative-QTOF	splash10-0a4i-0190000000-96e37c005280869f5de7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 20V, Negative-QTOF	splash10-005c-2920000000-3cd9973665bef8178616	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylisoleucine 40V, Negative-QTOF	splash10-0006-9400000000-d1dee6465ae0fafb6bc1	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

FDB111848

KNApSAcK ID

Not Available

Chemspider ID

57564850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57315376

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 Glutaminylisoleucine (HMDB0028800)

MOL for HMDB0028800 (Glutaminylisoleucine)

3D MOL for HMDB0028800 (Glutaminylisoleucine)

3D SDF for HMDB0028800 (Glutaminylisoleucine)

3D-SDF for HMDB0028800 (Glutaminylisoleucine)

PDB for HMDB0028800 (Glutaminylisoleucine)

3D PDB for HMDB0028800 (Glutaminylisoleucine)

SMILES for HMDB0028800 (Glutaminylisoleucine)

INCHI for HMDB0028800 (Glutaminylisoleucine)

Structure for HMDB0028800 (Glutaminylisoleucine)

3D Structure for HMDB0028800 (Glutaminylisoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra