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Showing metabocard for Isoleucyl-Glycine (HMDB0028907)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:57 UTC
Update Date2022-09-22 18:34:22 UTC
HMDB IDHMDB0028907
Secondary Accession Numbers
  • HMDB28907
Metabolite Identification
Common NameIsoleucyl-Glycine
DescriptionIsoleucyl-Glycine is a dipeptide composed of isoleucine and glycine. 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
Data?1582753353
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0028907 (Isoleucyl-Glycine)


  Mrv1652304062013522D          

 13 12  0  0  0  0            999 V2000
    6.5704    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   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
    4.4270    3.3809    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
    2.9980    2.5559    0.0000 C   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
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
 11 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0028907 (Isoleucyl-Glycine)

HMDB0028907
     RDKit          3D
Isoleucyl-Glycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.1437    1.3531    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.4493   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.6096   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.4941   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.2086   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.4788   -1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.6346   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.8731   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.0657    0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.8754    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.0057    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.2501    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.6244    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.4281    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8694    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.3994    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    1.0288   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0726   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3140    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.7043   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.9003   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -2.4020   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.2703   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -1.8655   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.0706   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9634    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.4234    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6205    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4130    2.3077 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

3D SDF for HMDB0028907 (Isoleucyl-Glycine)


  Mrv1652304062013522D          

 13 12  0  0  0  0            999 V2000
    6.5704    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   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
    4.4270    3.3809    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
    2.9980    2.5559    0.0000 C   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
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028907

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)

> <INCHI_KEY>
UCGDDTHMMVWVMV-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.686463435855515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.616773262988892

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.567056418437591

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9431432246843214

> <JCHEM_PKA_STRONGEST_BASIC>
8.5069601358564

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
46.8974

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0028907 (Isoleucyl-Glycine)

HMDB0028907
     RDKit          3D
Isoleucyl-Glycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.1437    1.3531    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.4493   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.6096   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.4941   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.2086   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.4788   -1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.6346   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.8731   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.0657    0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.8754    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.0057    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.2501    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.6244    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.4281    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8694    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.3994    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    1.0288   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0726   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3140    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.7043   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.9003   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -2.4020   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.2703   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -1.8655   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.0706   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9634    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.4234    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6205    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4130    2.3077 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
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PDB for HMDB0028907 (Isoleucyl-Glycine)

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      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0028907 (Isoleucyl-Glycine)

COMPND    HMDB0028907
HETATM    1  C1  UNL     1      -2.144   1.353   0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.547   0.449  -0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.561  -0.610  -0.814  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.147  -1.494  -1.971  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.229  -0.209  -1.351  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.527  -1.479  -1.548  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.633   0.635  -0.555  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.495   1.873  -0.524  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.665   0.066   0.218  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.554   0.875   1.033  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.533   0.006   1.728  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.506  -1.250   1.561  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.461   0.624   2.552  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.982   1.428   1.384  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.306   0.869   1.163  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.960   2.399   0.337  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.867   1.029  -1.412  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.498  -0.073  -0.175  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.441  -1.314   0.029  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.200  -1.704  -1.775  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.958  -0.900  -2.882  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.525  -2.402  -2.024  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.405   0.270  -2.334  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.383  -1.866  -2.483  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.260  -2.071  -0.743  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.798  -0.963   0.207  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.900   1.423   1.752  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.034   1.620   0.369  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.018   1.413   2.308  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6    7   23
CONECT    6   24   25
CONECT    7    8    8    9
CONECT    9   10   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
END
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SMILES for HMDB0028907 (Isoleucyl-Glycine)

CCC(C)C(N)C(=O)NCC(O)=O
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INCHI for HMDB0028907 (Isoleucyl-Glycine)

InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
I-g dipeptideHMDB
IG dipeptideHMDB
Ile-glyHMDB
Isoleucine glycine dipeptideHMDB
Isoleucine-glycine dipeptideHMDB
IsoleucylglycineHMDB
L-Isoleucyl-L-glycineHMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]acetateHMDB
Chemical FormulaC8H16N2O3
Average Molecular Weight188.2242
Monoisotopic Molecular Weight188.116092388
IUPAC Name2-(2-amino-3-methylpentanamido)acetic acid
Traditional Name(2-amino-3-methylpentanamido)acetic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)
InChI KeyUCGDDTHMMVWVMV-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
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
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.62Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.8 g/LALOGPS
logP-1.7ALOGPS
logP-2.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.9 m³·mol⁻¹ChemAxon
Polarizability19.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.17831661259
DarkChem[M-H]-138.70531661259
DeepCCS[M+H]+142.98830932474
DeepCCS[M-H]-139.1630932474
DeepCCS[M-2H]-176.25430932474
DeepCCS[M+Na]+151.91130932474
AllCCS[M+H]+143.232859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoleucyl-GlycineCCC(C)C(N)C(=O)NCC(O)=O2610.8Standard polar33892256
Isoleucyl-GlycineCCC(C)C(N)C(=O)NCC(O)=O1632.1Standard non polar33892256
Isoleucyl-GlycineCCC(C)C(N)C(=O)NCC(O)=O1707.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoleucyl-Glycine,1TMS,isomer #1CCC(C)C(N)C(=O)NCC(=O)O[Si](C)(C)C1721.4Semi standard non polar33892256
Isoleucyl-Glycine,1TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)O1767.4Semi standard non polar33892256
Isoleucyl-Glycine,1TMS,isomer #3CCC(C)C(N)C(=O)N(CC(=O)O)[Si](C)(C)C1735.6Semi standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1781.1Semi standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1750.3Standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #2CCC(C)C(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1722.9Semi standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #2CCC(C)C(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1776.7Standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #3CCC(C)C(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1923.7Semi standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #3CCC(C)C(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1760.6Standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #4CCC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1811.4Semi standard non polar33892256
Isoleucyl-Glycine,2TMS,isomer #4CCC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1780.1Standard non polar33892256
Isoleucyl-Glycine,3TMS,isomer #1CCC(C)C(C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1924.0Semi standard non polar33892256
Isoleucyl-Glycine,3TMS,isomer #1CCC(C)C(C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1855.7Standard non polar33892256
Isoleucyl-Glycine,3TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1805.5Semi standard non polar33892256
Isoleucyl-Glycine,3TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1828.4Standard non polar33892256
Isoleucyl-Glycine,3TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1935.3Semi standard non polar33892256
Isoleucyl-Glycine,3TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1892.4Standard non polar33892256
Isoleucyl-Glycine,4TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1981.2Semi standard non polar33892256
Isoleucyl-Glycine,4TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1950.8Standard non polar33892256
Isoleucyl-Glycine,1TBDMS,isomer #1CCC(C)C(N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C1979.3Semi standard non polar33892256
Isoleucyl-Glycine,1TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2032.4Semi standard non polar33892256
Isoleucyl-Glycine,1TBDMS,isomer #3CCC(C)C(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C1968.1Semi standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2229.2Semi standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2138.3Standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #2CCC(C)C(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2186.5Semi standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #2CCC(C)C(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2187.6Standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #3CCC(C)C(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2369.5Semi standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #3CCC(C)C(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2154.4Standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #4CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2275.7Semi standard non polar33892256
Isoleucyl-Glycine,2TBDMS,isomer #4CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2157.1Standard non polar33892256
Isoleucyl-Glycine,3TBDMS,isomer #1CCC(C)C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2573.8Semi standard non polar33892256
Isoleucyl-Glycine,3TBDMS,isomer #1CCC(C)C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2403.7Standard non polar33892256
Isoleucyl-Glycine,3TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2475.1Semi standard non polar33892256
Isoleucyl-Glycine,3TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2390.9Standard non polar33892256
Isoleucyl-Glycine,3TBDMS,isomer #3CCC(C)C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2590.7Semi standard non polar33892256
Isoleucyl-Glycine,3TBDMS,isomer #3CCC(C)C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2433.0Standard non polar33892256
Isoleucyl-Glycine,4TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=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)C2848.0Semi standard non polar33892256
Isoleucyl-Glycine,4TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=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)C2665.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Glycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gz3-9300000000-dfd357448d5de17a302f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Glycine GC-MS (1 TMS) - 70eV, Positivesplash10-0kmi-9630000000-119020bbeb59fe35f65b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 10V, Positive-QTOFsplash10-000i-6900000000-69fe7a723ada082ab8d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 20V, Positive-QTOFsplash10-0699-9100000000-c4fef54de681a3819da32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 40V, Positive-QTOFsplash10-0aor-9000000000-abebd72797b082dcb70f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 10V, Negative-QTOFsplash10-000i-0900000000-8ed00e2c87df784a783e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 20V, Negative-QTOFsplash10-00dr-6900000000-5d8cca50a241c60276232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 40V, Negative-QTOFsplash10-0ab9-9000000000-5d3e10d94acc7d054ff02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 10V, Positive-QTOFsplash10-000i-9500000000-b859ca4fba7f1d09a5082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 20V, Positive-QTOFsplash10-05n0-9000000000-0f6caf4664d24b1eff9b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 40V, Positive-QTOFsplash10-0a4i-9000000000-fa878588fdb8c38a580a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 10V, Negative-QTOFsplash10-000i-1900000000-a44527e35f1e652ba2752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 20V, Negative-QTOFsplash10-00di-9400000000-ea3126da87376a48a9332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Glycine 40V, Negative-QTOFsplash10-00di-9000000000-590d49949cd5ffc7e1852021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleAttachment loss  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MalePeriodontal Probing Depth details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleSupragingival Calculus details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. 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 ]
  2. 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 ]
  3. 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 ]
Attachment loss
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Periodontal Probing Depth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Supragingival Calculus
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111936
KNApSAcK IDNot Available
Chemspider ID303621
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound342532
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Steinberg S, Bada JL: Diketopiperazine formation during investigations of amino Acid racemization in dipeptides. Science. 1981 Jul 31;213(4507):544-5. [PubMed:17794841 ]
  2. Brynda J, Fabry M, Horejsi M, Sedlacek J: The Gag-Pol encoded proteinase of an avian retrovirus expressed in E. coli can produce a novel proteinase (PR + IleGly) that is two amino acids larger at its carboxy-terminal region than the major Gag proteinase (PR). Virology. 1995 Feb 20;207(1):185-90. [PubMed:7871726 ]
  3. Crapatureanu S, Serbanescu R, Brevitt SB, Kluger R: Molecular necklaces. Cross-linking hemoglobin with reagents containing covalently attached ligands. Bioconjug Chem. 1999 Nov-Dec;10(6):1058-67. [PubMed:10563776 ]
  4. Bollon AP, Magee PT: Involvement of threonine deaminase in multivalent repression of the isoleucine-valine pathway in Saccharomyces cerevisiae. Proc Natl Acad Sci U S A. 1971 Sep;68(9):2169-72. [PubMed:4943789 ]