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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:56 UTC

Update Date

2021-09-14 15:43:52 UTC

HMDB ID

HMDB0028905

Secondary Accession Numbers

HMDB28905

Metabolite Identification

Common Name

Isoleucyl-Glutamine

Description

Isoleucyl-Glutamine is a dipeptide composed of isoleucine and glutamine. 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

HMDB0028905
     RDKit          3D
Isoleucyl-Glutamine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.0516    0.0632   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.1071   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.5650    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.4157    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.0520   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.9682   -1.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.6379   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.5590    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.1755   -0.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.6972   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.3666    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.1628    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.9209    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.6020    1.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    2.0688    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.2733   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -1.1804   -2.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -1.9382   -1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.5180   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    0.5944   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.6203    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.6789    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.8090   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    1.4245    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.1898    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.4600    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.3241    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -0.8936   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.7162   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.5562   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.5853   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5036    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.7265    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.2331   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -0.9814    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.4840   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.0731    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.8951    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -2.8875   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
M  END

  Mrv1652304062013512D          

 18 17  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    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
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028905

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CNPNWGHRMBQHBZ-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.3021

> <EXACT_MASS>
259.153206175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.953920527067243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.2077933849984075

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.699114167529935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7778871692408904

> <JCHEM_PKA_STRONGEST_BASIC>
8.506614108930174

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
64.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028905
     RDKit          3D
Isoleucyl-Glutamine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.0516    0.0632   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.1071   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.5650    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.4157    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.0520   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.9682   -1.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.6379   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.5590    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.1755   -0.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.6972   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.3666    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.1628    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.9209    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.6020    1.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    2.0688    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.2733   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -1.1804   -2.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -1.9382   -1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.5180   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    0.5944   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.6203    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.6789    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.8090   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    1.4245    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.1898    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.4600    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.3241    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -0.8936   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.7162   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.5562   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.5853   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5036    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.7265    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.2331   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -0.9814    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.4840   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.0731    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.8951    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -2.8875   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 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      14.575   5.335   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.907   3.795   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574   7.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      21.243   6.105   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   8.415   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028905
HETATM    1  C1  UNL     1      -5.052   0.063  -0.711  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.152   1.107  -0.131  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.868   0.565   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.155  -0.416   1.538  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.079  -0.052  -0.699  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.824   0.968  -1.657  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.804  -0.638  -0.238  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.855  -1.559   0.619  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.405  -0.176  -0.745  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.716  -0.697  -0.347  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.561   0.367   0.246  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.899  -0.163   0.668  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.727   0.921   1.305  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.025   0.602   1.764  1.00  0.00           N  
HETATM   15  O2  UNL     1       4.218   2.069   1.399  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.306  -1.273  -1.553  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.728  -1.180  -2.661  1.00  0.00           O  
HETATM   18  O4  UNL     1       3.505  -1.938  -1.526  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.633  -0.518  -1.530  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.948   0.594  -1.149  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.445  -0.620   0.086  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.736   1.679   0.630  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.869   1.809  -0.957  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.330   1.424   0.893  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.190  -0.190   1.932  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.120  -1.460   1.191  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.441  -0.324   2.394  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.686  -0.894  -1.085  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.246   1.716  -1.230  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.327   0.556  -2.474  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.423   0.585  -1.451  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.596  -1.504   0.409  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.068   0.727   1.199  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.733   1.233  -0.434  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.821  -0.981   1.398  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.495  -0.484  -0.211  1.00  0.00           H  
HETATM   37  H19 UNL     1       6.132   0.073   2.646  1.00  0.00           H  
HETATM   38  H20 UNL     1       6.855   0.895   1.222  1.00  0.00           H  
HETATM   39  H21 UNL     1       3.548  -2.888  -1.184  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    5   24
CONECT    4   25   26   27
CONECT    5    6    7   28
CONECT    6   29   30
CONECT    7    8    8    9
CONECT    9   10   31
CONECT   10   11   16   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   15   15
CONECT   14   37   38
CONECT   16   17   17   18
CONECT   18   39
END

HMDB0028905
     RDKit          3D
Isoleucyl-Glutamine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.0516    0.0632   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.1071   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.5650    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.4157    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.0520   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.9682   -1.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.6379   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.5590    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.1755   -0.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.6972   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.3666    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.1628    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.9209    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.6020    1.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    2.0688    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.2733   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -1.1804   -2.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -1.9382   -1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.5180   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    0.5944   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.6203    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.6789    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.8090   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    1.4245    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.1898    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.4600    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.3241    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -0.8936   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.7162   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.5562   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.5853   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5036    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.7265    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.2331   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -0.9814    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.4840   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.0731    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.8951    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -2.8875   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 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
I-Q dipeptide	HMDB
Ile-GLN	HMDB
IQ dipeptide	HMDB
Isoleucine glutamine dipeptide	HMDB
Isoleucine-glutamine dipeptide	HMDB
Isoleucylglutamine	HMDB
L-Isoleucyl-L-glutamine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate	HMDB

Chemical Formula

C₁₁H₂₁N₃O₄

Average Molecular Weight

259.3021

Monoisotopic Molecular Weight

259.153206175

IUPAC Name

2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid

Traditional Name

2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

CNPNWGHRMBQHBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
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

Endogenous (HMDB: HMDB0028905)

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	-3.21	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.19 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	8.51	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	26.95 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]+	161.86	31661259
DarkChem	[M-H]-	159.305	31661259
DeepCCS	[M+H]+	159.288	30932474
DeepCCS	[M-H]-	156.93	30932474
DeepCCS	[M-2H]-	190.32	30932474
DeepCCS	[M+Na]+	166.376	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
Isoleucyl-Glutamine	CCC(C)C(N)C(=O)NC(CCC(N)=O)C(O)=O	3113.1	Standard polar	33892256
Isoleucyl-Glutamine	CCC(C)C(N)C(=O)NC(CCC(N)=O)C(O)=O	2037.5	Standard non polar	33892256
Isoleucyl-Glutamine	CCC(C)C(N)C(=O)NC(CCC(N)=O)C(O)=O	2370.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Glutamine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2285.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O	2340.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,1TMS,isomer #3	CCC(C)C(N)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O	2372.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2314.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2343.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2221.9	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #2	CCC(C)C(N)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2342.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #2	CCC(C)C(N)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.6	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2286.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2229.4	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O	2425.3	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O	2329.1	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #5	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2502.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #5	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2302.9	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2365.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2251.3	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2357.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2338.7	Standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #8	CCC(C)C(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2498.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TMS,isomer #8	CCC(C)C(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2318.0	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2399.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2346.2	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #10	CCC(C)C(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2433.7	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #10	CCC(C)C(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2443.6	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #2	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2497.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #2	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2352.5	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2322.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2283.0	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2312.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2383.4	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #5	CCC(C)C(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2432.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #5	CCC(C)C(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2362.2	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #6	CCC(C)C(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2546.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #6	CCC(C)C(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2429.4	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2400.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2387.2	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2501.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2403.2	Standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #9	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2475.4	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TMS,isomer #9	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2379.0	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #1	CCC(C)C(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2508.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #1	CCC(C)C(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2461.6	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2353.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2410.7	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2452.6	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2428.5	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2505.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2420.5	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2397.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2494.5	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #6	CCC(C)C(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2527.7	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #6	CCC(C)C(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2505.1	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #7	CCC(C)C(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2649.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #7	CCC(C)C(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2512.7	Standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2467.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2475.0	Standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CCC(=O)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	2509.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CCC(=O)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	2535.2	Standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #2	CCC(C)C(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2609.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #2	CCC(C)C(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.1	Standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2435.7	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2511.6	Standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #4	CCC(C)C(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2656.6	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TMS,isomer #4	CCC(C)C(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2598.5	Standard non polar	33892256
Isoleucyl-Glutamine,6TMS,isomer #1	CCC(C)C(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2662.7	Semi standard non polar	33892256
Isoleucyl-Glutamine,6TMS,isomer #1	CCC(C)C(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2644.8	Standard non polar	33892256
Isoleucyl-Glutamine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2551.3	Semi standard non polar	33892256
Isoleucyl-Glutamine,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O	2586.0	Semi standard non polar	33892256
Isoleucyl-Glutamine,1TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2646.0	Semi standard non polar	33892256
Isoleucyl-Glutamine,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2550.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2804.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2608.7	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2827.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2643.7	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2753.6	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2625.1	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2905.6	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2673.6	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #5	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #5	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2642.1	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2832.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2607.6	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2833.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2684.8	Standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #8	CCC(C)C(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2951.4	Semi standard non polar	33892256
Isoleucyl-Glutamine,2TBDMS,isomer #8	CCC(C)C(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2694.0	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3065.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2852.9	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N(C(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	3108.0	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N(C(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	2940.2	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #2	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #2	CCC(C)C(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2844.0	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.4	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(=O)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	3009.4	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CCC(=O)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	2918.8	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #5	CCC(C)C(N)C(=O)NC(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	3136.0	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #5	CCC(C)C(N)C(=O)NC(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	2910.7	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CCC(=O)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	3221.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CCC(=O)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	2897.0	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3083.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2860.9	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3208.4	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2910.0	Standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #9	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.7	Semi standard non polar	33892256
Isoleucyl-Glutamine,3TBDMS,isomer #9	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.2	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CCC(=O)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	3386.5	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CCC(=O)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	3094.2	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)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	3231.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)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	3068.7	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(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	3358.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(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	3092.4	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.6	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.1	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3290.9	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3170.2	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #6	CCC(C)C(C(=O)N(C(CCC(=O)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	3392.3	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #6	CCC(C)C(C(=O)N(C(CCC(=O)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	3115.1	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #7	CCC(C)C(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3491.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #7	CCC(C)C(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3144.9	Standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3360.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,4TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3112.3	Standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CCC(=O)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	3573.7	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CCC(=O)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	3339.0	Standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #2	CCC(C)C(C(=O)NC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.8	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #2	CCC(C)C(C(=O)NC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.6	Standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3512.2	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3326.5	Standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #4	CCC(C)C(C(=O)N(C(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.1	Semi standard non polar	33892256
Isoleucyl-Glutamine,5TBDMS,isomer #4	CCC(C)C(C(=O)N(C(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.5	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-Glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q3-9320000000-e48b9b8a888959e47781	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Glutamine GC-MS (1 TMS) - 70eV, Positive	splash10-00ei-9121000000-3d0811f3c2f303592bed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Glutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Glutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoleucyl-Glutamine 6V, Positive-QTOF	splash10-01ot-1940000000-c4a658d5336dc14d2a7a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 10V, Positive-QTOF	splash10-01p6-3290000000-14122d060f088265a101	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 20V, Positive-QTOF	splash10-00kr-9430000000-16faef385304f1bd4b4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 40V, Positive-QTOF	splash10-0aor-9000000000-c61143f2402307550abd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 10V, Negative-QTOF	splash10-0a4i-0190000000-a6f6016baf4cecb88a08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 20V, Negative-QTOF	splash10-01oy-3960000000-f9041f0be4860581e6d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 40V, Negative-QTOF	splash10-0006-9200000000-f8388bd014368460a5dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 10V, Negative-QTOF	splash10-0a4i-0290000000-537b515ea829a8024949	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 20V, Negative-QTOF	splash10-004m-2900000000-65bbd3c105ed5b2b3db9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 40V, Negative-QTOF	splash10-0006-9600000000-197aa75556839c9eb3c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 10V, Positive-QTOF	splash10-03di-0290000000-c6b590b5a113b527a783	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 20V, Positive-QTOF	splash10-01q1-8920000000-51db6f4a14a5976fe6d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Glutamine 40V, Positive-QTOF	splash10-0a5i-9100000000-b6e099a918b264b4ad2c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

FDB111934

KNApSAcK ID

Not Available

Chemspider ID

16044755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22935676

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-Glutamine (HMDB0028905)

MOL for HMDB0028905 (Isoleucyl-Glutamine)

3D MOL for HMDB0028905 (Isoleucyl-Glutamine)

3D SDF for HMDB0028905 (Isoleucyl-Glutamine)

3D-SDF for HMDB0028905 (Isoleucyl-Glutamine)

PDB for HMDB0028905 (Isoleucyl-Glutamine)

3D PDB for HMDB0028905 (Isoleucyl-Glutamine)

SMILES for HMDB0028905 (Isoleucyl-Glutamine)

INCHI for HMDB0028905 (Isoleucyl-Glutamine)

Structure for HMDB0028905 (Isoleucyl-Glutamine)

3D Structure for HMDB0028905 (Isoleucyl-Glutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra