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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:57 UTC

Update Date

2021-09-14 15:43:53 UTC

HMDB ID

HMDB0028910

Secondary Accession Numbers

HMDB28910

Metabolite Identification

Common Name

Isoleucyl-Isoleucine

Description

Isoleucyl-Isoleucine is a dipeptied compoosed of two isoleucine residues. 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

HMDB0253019
     RDKit          3D
Ile-Ile
 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.1887   -1.2593    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.2240    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.5840   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.1240   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.0594   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.5782   -2.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.5783   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    1.4521   -1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.1321    0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.6851    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2937    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.2050    2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.9935    2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -0.4184    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.1006   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.1737    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.9520    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -1.5578    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.4604    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.8689    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.6214    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.6618    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.6947   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.2127   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.8427   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.9184   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.0435   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.5849   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.1247   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.5736    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.4439   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    1.8799    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.2089    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -1.6218   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.3745   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.8593   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8209   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    0.7729    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.5458    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -1.8628    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.1174   -0.2343 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

  Mrv1652304062013522D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028910

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
BCVIOZZGJNOEQS-UHFFFAOYSA-N

> <FORMULA>
C12H24N2O3

> <MOLECULAR_WEIGHT>
244.3306

> <EXACT_MASS>
244.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.264472117667882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.7163886926800691

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946109372925054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.106885296299695

> <JCHEM_PKA_STRONGEST_BASIC>
8.506641172232255

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
64.9879

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ile-ile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253019
     RDKit          3D
Ile-Ile
 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.1887   -1.2593    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.2240    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.5840   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.1240   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.0594   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.5782   -2.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.5783   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    1.4521   -1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.1321    0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.6851    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2937    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.2050    2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.9935    2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -0.4184    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.1006   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.1737    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.9520    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -1.5578    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.4604    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.8689    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.6214    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.6618    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.6947   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.2127   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.8427   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.9184   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.0435   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.5849   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.1247   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.5736    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.4439   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    1.8799    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.2089    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -1.6218   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.3745   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.8593   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8209   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    0.7729    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.5458    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -1.8628    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.1174   -0.2343 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.265   2.461   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.930   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028910
HETATM    1  C1  UNL     1       4.075   0.334  -1.883  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.772  -0.116  -1.210  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.059  -0.156   0.263  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.476   1.203   0.796  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.986  -0.774   1.083  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.785  -2.147   0.653  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.716  -0.056   1.124  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.693   1.149   1.463  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.492  -0.685   0.790  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.813   0.021   0.822  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.666  -0.630   1.809  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.299  -1.738   2.335  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.863  -0.126   2.235  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.271   0.087  -0.585  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.222   0.883  -1.399  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.579   0.639  -0.944  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.811  -0.027  -0.440  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.794  -0.471  -1.723  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.905   0.581  -2.946  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.395   1.252  -1.349  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.015   0.669  -1.462  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.481  -1.115  -1.542  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.982  -0.801   0.369  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.567   1.294   0.941  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.018   1.331   1.809  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.121   1.961   0.078  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.381  -0.832   2.139  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.510  -2.755   1.432  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.528  -2.488   0.037  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.548  -1.673   0.502  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.526   1.075   1.137  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.113   0.031   3.214  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.192  -0.969  -1.025  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.340   0.239  -1.573  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.997   1.780  -0.786  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.688   1.207  -2.349  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.592   1.748  -0.741  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.634   0.618  -2.083  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.697  -1.054  -0.079  1.00  0.00           H  
HETATM   40  H23 UNL     1      -5.552  -0.162  -1.317  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.361   0.670   0.215  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   25   26
CONECT    5    6    7   27
CONECT    6   28   29
CONECT    7    8    8    9
CONECT    9   10   30
CONECT   10   11   14   31
CONECT   11   12   12   13
CONECT   13   32
CONECT   14   15   16   33
CONECT   15   34   35   36
CONECT   16   17   37   38
CONECT   17   39   40   41
END

HMDB0253019
     RDKit          3D
Ile-Ile
 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.1887   -1.2593    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.2240    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.5840   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.1240   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.0594   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.5782   -2.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.5783   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    1.4521   -1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.1321    0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.6851    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2937    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.2050    2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.9935    2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -0.4184    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.1006   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.1737    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.9520    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -1.5578    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.4604    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.8689    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.6214    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.6618    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.6947   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.2127   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.8427   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.9184   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.0435   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.5849   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.1247   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.5736    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.4439   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    1.8799    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.2089    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -1.6218   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.3745   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.8593   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8209   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    0.7729    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.5458    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -1.8628    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.1174   -0.2343 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-I dipeptide	HMDB
II dipeptide	HMDB
Ile-ile	HMDB
Isoleucine isoleucine dipeptide	HMDB
Isoleucine-isoleucine dipeptide	HMDB
Isoleucylisoleucine	HMDB
L-Isoleucyl-L-isoleucine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-methylpentanoate	HMDB

Chemical Formula

C₁₂H₂₄N₂O₃

Average Molecular Weight

244.3306

Monoisotopic Molecular Weight

244.178692644

IUPAC Name

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

Traditional Name

ile-ile

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

InChI Key

BCVIOZZGJNOEQS-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
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
Methyl-branched fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 22308371)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028910)

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	-0.72	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.71 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.72	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.99 m³·mol⁻¹	ChemAxon
Polarizability	27.26 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]+	157.5	31661259
DarkChem	[M-H]-	157.705	31661259
DeepCCS	[M+H]+	159.734	30932474
DeepCCS	[M-H]-	157.376	30932474
DeepCCS	[M-2H]-	191.544	30932474
DeepCCS	[M+Na]+	167.593	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	156.4	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Isoleucine	CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O	2843.2	Standard polar	33892256
Isoleucyl-Isoleucine	CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O	1817.2	Standard non polar	33892256
Isoleucyl-Isoleucine	CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O	1827.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Isoleucine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)CC	1879.5	Semi standard non polar	33892256
Isoleucyl-Isoleucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(N[Si](C)(C)C)C(C)CC)C(=O)O	1929.7	Semi standard non polar	33892256
Isoleucyl-Isoleucine,1TMS,isomer #3	CCC(C)C(N)C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	1889.7	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)CC	1940.9	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)CC	1916.0	Standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	1881.4	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	1942.5	Standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	1959.1	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	1926.4	Standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #4	CCC(C)C(NC(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2101.8	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TMS,isomer #4	CCC(C)C(NC(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1952.8	Standard non polar	33892256
Isoleucyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2104.2	Semi standard non polar	33892256
Isoleucyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2042.6	Standard non polar	33892256
Isoleucyl-Isoleucine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	1972.4	Semi standard non polar	33892256
Isoleucyl-Isoleucine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	1999.6	Standard non polar	33892256
Isoleucyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2122.7	Semi standard non polar	33892256
Isoleucyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2041.9	Standard non polar	33892256
Isoleucyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2167.7	Semi standard non polar	33892256
Isoleucyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2129.8	Standard non polar	33892256
Isoleucyl-Isoleucine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC	2124.0	Semi standard non polar	33892256
Isoleucyl-Isoleucine,1TBDMS,isomer #2	CCC(C)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)CC)C(=O)O	2181.1	Semi standard non polar	33892256
Isoleucyl-Isoleucine,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	2114.6	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC	2390.6	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC	2298.8	Standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	2336.8	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	2326.0	Standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	2409.8	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	2273.3	Standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(NC(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2527.3	Semi standard non polar	33892256
Isoleucyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(NC(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2315.1	Standard non polar	33892256
Isoleucyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(C(C)CC)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	2739.6	Semi standard non polar	33892256
Isoleucyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(C(C)CC)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	2560.9	Standard non polar	33892256
Isoleucyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	2611.0	Semi standard non polar	33892256
Isoleucyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	2533.1	Standard non polar	33892256
Isoleucyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.8	Semi standard non polar	33892256
Isoleucyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2551.0	Standard non polar	33892256
Isoleucyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.0	Semi standard non polar	33892256
Isoleucyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2818.2	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-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9520000000-4a8d5feb6e27e4835ac1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (1 TMS) - 70eV, Positive	splash10-00ei-9120000000-f66ae8859a7be0fa228a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Isoleucine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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-Isoleucine 6V, Positive-QTOF	splash10-000j-9180000000-73cfcb25e9ae1b9e801e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoleucyl-Isoleucine 6V, Positive-QTOF	splash10-000j-8190000000-86310809ecd22cd66b08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoleucyl-Isoleucine 6V, Negative-QTOF	splash10-0006-0490000000-e14f8a355fb5219e0808	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 10V, Positive-QTOF	splash10-000b-6690000000-e63d156fabfb18873dcc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 20V, Positive-QTOF	splash10-00kr-9300000000-ec914487312ad9804a1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 40V, Positive-QTOF	splash10-066r-9000000000-cd78e2b6c4e535f09196	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 10V, Negative-QTOF	splash10-0006-0590000000-56723c8530689dd941a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 20V, Negative-QTOF	splash10-01sm-1930000000-7edb74e5dc2bf2f4714c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 40V, Negative-QTOF	splash10-06sr-9500000000-0dff91a54a6a4664adf8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 10V, Negative-QTOF	splash10-01ox-0690000000-84e69c552ccf3d6d9fb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 20V, Negative-QTOF	splash10-01qc-1920000000-28b8ae6fde23dce565e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 40V, Negative-QTOF	splash10-0btc-9400000000-fcf17f9fc7e4cfa22e26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 10V, Positive-QTOF	splash10-0002-1190000000-608e2561aceba2a3d88d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 20V, Positive-QTOF	splash10-000i-9100000000-ceddd1b9cfeded4687c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Isoleucine 40V, Positive-QTOF	splash10-0ab9-9000000000-0c6d547b7a9a4178937e	2021-09-22	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

Feces
Saliva

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
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	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	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111939

KNApSAcK ID

Not Available

Chemspider ID

10439627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13879965

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

Artemyev NO, Natochin M, Busman M, Schey KL, Hamm HE: Mechanism of photoreceptor cGMP phosphodiesterase inhibition by its gamma-subunits. Proc Natl Acad Sci U S A. 1996 May 28;93(11):5407-12. [PubMed:8643588 ]
Yang S, Jia C, Zhu H, Han S: CYP1A1 Ile462Val polymorphism and cervical cancer: evidence from a meta-analysis. Tumour Biol. 2012 Dec;33(6):2265-72. doi: 10.1007/s13277-012-0488-y. Epub 2012 Sep 5. [PubMed:22948778 ]
Suh YJ, Kim BM, Park BH, Park H, Kim YJ, Kim H, Hong YC, Ha EH: Cytochrome P450IA1 polymorphisms along with PM(10) exposure contribute to the risk of birth weight reduction. Reprod Toxicol. 2007 Nov-Dec;24(3-4):281-8. Epub 2007 Jul 7. [PubMed:17706398 ]

Showing metabocard for Isoleucyl-Isoleucine (HMDB0028910)

MOL for HMDB0028910 (Isoleucyl-Isoleucine)

3D MOL for HMDB0028910 (Isoleucyl-Isoleucine)

3D SDF for HMDB0028910 (Isoleucyl-Isoleucine)

3D-SDF for HMDB0028910 (Isoleucyl-Isoleucine)

PDB for HMDB0028910 (Isoleucyl-Isoleucine)

3D PDB for HMDB0028910 (Isoleucyl-Isoleucine)

SMILES for HMDB0028910 (Isoleucyl-Isoleucine)

INCHI for HMDB0028910 (Isoleucyl-Isoleucine)

Structure for HMDB0028910 (Isoleucyl-Isoleucine)

3D Structure for HMDB0028910 (Isoleucyl-Isoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra