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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:59 UTC

Update Date

2021-09-14 15:43:53 UTC

HMDB ID

HMDB0028917

Secondary Accession Numbers

HMDB28917

Metabolite Identification

Common Name

Isoleucyl-Threonine

Description

Isoleucyl-Threonine is a dipeptide composed of isoleucine and threonine. 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

HMDB0028917
     RDKit          3D
Isoleucyl-Threonine
 36 35  0  0  0  0  0  0  0  0999 V2000
    3.6829    1.1617   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    1.3648    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.0882    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.7050    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.7392   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.9714    0.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.0104   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.0795   -0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.4914    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.2067    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.6319    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.3850    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    1.3232    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -0.5567   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.0893   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -0.7983   -1.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.1067   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.3756   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.8183   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.8539    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    2.0980   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3285    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -0.1655    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.7054    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.8816    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.0492   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.8204    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -2.5907    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.4089    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.1435   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    2.2851    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -1.5570   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -0.1970   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.2589    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    1.1897   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -1.6229   -2.3107 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
M  END


  Mrv1652304062013532D          

 16 15  0  0  0  0            999 V2000
    6.0983    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028917

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-4-5(2)7(11)9(14)12-8(6(3)13)10(15)16/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)

> <INCHI_KEY>
DRCKHKZYDLJYFQ-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.020216638865325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-2.6780687728865584

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.972654289596939

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.799236367374347

> <JCHEM_PKA_STRONGEST_BASIC>
8.506498752967154

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
57.35380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028917
     RDKit          3D
Isoleucyl-Threonine
 36 35  0  0  0  0  0  0  0  0999 V2000
    3.6829    1.1617   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    1.3648    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.0882    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.7050    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.7392   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.9714    0.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.0104   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.0795   -0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.4914    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.2067    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.6319    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.3850    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    1.3232    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -0.5567   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.0893   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -0.7983   -1.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.1067   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.3756   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.8183   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.8539    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    2.0980   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3285    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -0.1655    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.7054    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.8816    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.0492   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.8204    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -2.5907    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.4089    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.1435   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    2.2851    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -1.5570   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -0.1970   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.2589    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    1.1897   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -1.6229   -2.3107 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  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      11.383   8.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871   9.288   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.367  10.743   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.863   8.124   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351   8.415   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.343   7.251   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.847   5.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.830   7.542   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.326   8.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.822   6.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.326   4.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.302   5.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.367   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.879   6.377   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.359   5.504   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028917
HETATM    1  C1  UNL     1       3.683   1.162  -1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.901   1.365   0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.497   0.088   0.790  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.743  -0.705   1.127  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.514  -0.739  -0.010  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.182  -1.971   0.700  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.235  -0.010  -0.178  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.197   1.080  -0.801  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.003  -0.491   0.346  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.246   0.207   0.189  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.755   0.632   1.483  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.138   0.385   2.537  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.944   1.323   1.562  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.240  -0.557  -0.644  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.574   0.089  -0.741  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.751  -0.798  -1.925  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.805   2.107  -1.694  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.189   0.376  -1.735  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.696   0.818  -0.841  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.636   1.854   0.855  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.115   2.098  -0.031  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.008   0.329   1.756  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.304  -0.165   1.917  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.501  -1.705   1.537  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.389  -0.882   0.244  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.946  -1.049  -0.975  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.874  -1.820   1.662  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.610  -2.591   0.117  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.959  -1.409   0.868  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.012   1.143  -0.399  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.069   2.285   1.324  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.367  -1.557  -0.143  1.00  0.00           H  
HETATM   33  H17 UNL     1      -5.029  -0.197  -1.729  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.300  -0.259   0.021  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.481   1.190  -0.772  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.158  -1.623  -2.311  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    5   22
CONECT    4   23   24   25
CONECT    5    6    7   26
CONECT    6   27   28
CONECT    7    8    8    9
CONECT    9   10   29
CONECT   10   11   14   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33   34   35
CONECT   16   36
END

HMDB0028917
     RDKit          3D
Isoleucyl-Threonine
 36 35  0  0  0  0  0  0  0  0999 V2000
    3.6829    1.1617   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    1.3648    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.0882    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.7050    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.7392   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.9714    0.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.0104   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.0795   -0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.4914    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.2067    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.6319    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.3850    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    1.3232    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -0.5567   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.0893   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -0.7983   -1.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.1067   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.3756   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.8183   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.8539    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    2.0980   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3285    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -0.1655    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.7054    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.8816    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.0492   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.8204    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -2.5907    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.4089    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.1435   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    2.2851    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -1.5570   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -0.1970   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.2589    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    1.1897   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -1.6229   -2.3107 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-T dipeptide	HMDB
Ile-THR	HMDB
Isoleucine threonine dipeptide	HMDB
Isoleucine-threonine dipeptide	HMDB
Isoleucylthreonine	HMDB
IT dipeptide	HMDB
L-Isoleucyl-L-threonine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-hydroxybutanoate	HMDB

Chemical Formula

C₁₀H₂₀N₂O₄

Average Molecular Weight

232.2768

Monoisotopic Molecular Weight

232.142307138

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H20N2O4/c1-4-5(2)7(11)9(14)12-8(6(3)13)10(15)16/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)

InChI Key

DRCKHKZYDLJYFQ-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
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Primary amine
Organic oxygen compound
Organonitrogen compound
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028917)

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	-2.68	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	56.5 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.7	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.35 m³·mol⁻¹	ChemAxon
Polarizability	24.02 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]+	154.728	31661259
DarkChem	[M-H]-	151.477	31661259
DeepCCS	[M+H]+	153.651	30932474
DeepCCS	[M-H]-	151.293	30932474
DeepCCS	[M-2H]-	185.982	30932474
DeepCCS	[M+Na]+	161.847	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.81 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3954 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	314.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	829.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	280.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	581.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	634.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	191.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	844.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	415.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	224.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Threonine	CCC(C)C(N)C(=O)NC(C(C)O)C(O)=O	3053.6	Standard polar	33892256
Isoleucyl-Threonine	CCC(C)C(N)C(=O)NC(C(C)O)C(O)=O	1775.1	Standard non polar	33892256
Isoleucyl-Threonine	CCC(C)C(N)C(=O)NC(C(C)O)C(O)=O	1874.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Threonine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	1911.5	Semi standard non polar	33892256
Isoleucyl-Threonine,1TMS,isomer #2	CCC(C)C(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	1899.8	Semi standard non polar	33892256
Isoleucyl-Threonine,1TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O	1942.5	Semi standard non polar	33892256
Isoleucyl-Threonine,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	1908.2	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #1	CCC(C)C(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	1920.6	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C	1969.5	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	1947.1	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O	1958.6	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #5	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	1901.6	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #6	CCC(C)C(C(=O)NC(C(=O)O)C(C)O)N([Si](C)(C)C)[Si](C)(C)C	2100.2	Semi standard non polar	33892256
Isoleucyl-Threonine,2TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C	1979.6	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	1987.4	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C	1981.9	Standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	1947.7	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2027.3	Standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #3	CCC(C)C(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2147.3	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #3	CCC(C)C(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2032.1	Standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	2028.7	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C	2009.5	Standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #5	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N([Si](C)(C)C)[Si](C)(C)C	2117.5	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #5	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O)N([Si](C)(C)C)[Si](C)(C)C	2015.1	Standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	1976.3	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C	2000.1	Standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #7	CCC(C)C(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2121.2	Semi standard non polar	33892256
Isoleucyl-Threonine,3TMS,isomer #7	CCC(C)C(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2060.8	Standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #1	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2148.5	Semi standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #1	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2113.3	Standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2025.1	Semi standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2080.6	Standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #3	CCC(C)C(C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2193.7	Semi standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #3	CCC(C)C(C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2129.1	Standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2139.2	Semi standard non polar	33892256
Isoleucyl-Threonine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2129.1	Standard non polar	33892256
Isoleucyl-Threonine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2213.8	Semi standard non polar	33892256
Isoleucyl-Threonine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2217.3	Standard non polar	33892256
Isoleucyl-Threonine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	2150.0	Semi standard non polar	33892256
Isoleucyl-Threonine,1TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O	2146.9	Semi standard non polar	33892256
Isoleucyl-Threonine,1TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O	2192.6	Semi standard non polar	33892256
Isoleucyl-Threonine,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	2130.0	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2360.5	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C	2424.7	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2388.9	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #4	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)O	2408.7	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2348.8	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #6	CCC(C)C(C(=O)NC(C(=O)O)C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2534.9	Semi standard non polar	33892256
Isoleucyl-Threonine,2TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C	2432.7	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,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)O[Si](C)(C)C(C)(C)C	2619.8	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,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)O[Si](C)(C)C(C)(C)C	2532.4	Standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.8	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2586.6	Standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #3	CCC(C)C(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2804.0	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #3	CCC(C)C(C(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2555.1	Standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2671.2	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2533.8	Standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #5	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2755.4	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #5	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2554.0	Standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #6	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)O)[Si](C)(C)C(C)(C)C	2627.8	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #6	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)O)[Si](C)(C)C(C)(C)C	2541.3	Standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #7	CCC(C)C(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2755.3	Semi standard non polar	33892256
Isoleucyl-Threonine,3TBDMS,isomer #7	CCC(C)C(C(=O)N(C(C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2574.0	Standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.9	Semi standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.6	Standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,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)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.8	Semi standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,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)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.6	Standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,isomer #3	CCC(C)C(C(=O)N(C(C(=O)O)C(C)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	3028.6	Semi standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,isomer #3	CCC(C)C(C(=O)N(C(C(=O)O)C(C)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	2808.6	Standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.7	Semi standard non polar	33892256
Isoleucyl-Threonine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.0	Standard non polar	33892256
Isoleucyl-Threonine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)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	3286.7	Semi standard non polar	33892256
Isoleucyl-Threonine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)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	3063.4	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-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9310000000-4fb91e510a8764d61e2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Threonine GC-MS (2 TMS) - 70eV, Positive	splash10-0699-6913000000-dbec77862de4918850c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 10V, Positive-QTOF	splash10-014i-4490000000-e845def642f35ad66a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 20V, Positive-QTOF	splash10-014r-9410000000-fc524a5caed7db6dc79b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 40V, Positive-QTOF	splash10-0ap0-9100000000-9331e247013f38069d37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 10V, Negative-QTOF	splash10-0019-0980000000-989fb56ade5673dbbf70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 20V, Negative-QTOF	splash10-029i-1910000000-6e01aef1101c0768333c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 40V, Negative-QTOF	splash10-0kmi-9400000000-3081dc795e95d019213e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 10V, Positive-QTOF	splash10-001i-3490000000-1a3abdd20561d8847294	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 20V, Positive-QTOF	splash10-000i-9200000000-6ca80cdb26508d37f085	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 40V, Positive-QTOF	splash10-05g0-9000000000-03af4a20fd8f94eba3d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 10V, Negative-QTOF	splash10-03e9-0290000000-bd7ec38279ad3419a7bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 20V, Negative-QTOF	splash10-0wn9-2920000000-2a3aab0826f650806ec6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Threonine 40V, Negative-QTOF	splash10-0006-9000000000-63b625ab81e9afa15e2f	2021-09-23	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

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

FDB111945

KNApSAcK ID

Not Available

Chemspider ID

16568328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218220

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-Threonine (HMDB0028917)

MOL for HMDB0028917 (Isoleucyl-Threonine)

3D MOL for HMDB0028917 (Isoleucyl-Threonine)

3D SDF for HMDB0028917 (Isoleucyl-Threonine)

3D-SDF for HMDB0028917 (Isoleucyl-Threonine)

PDB for HMDB0028917 (Isoleucyl-Threonine)

3D PDB for HMDB0028917 (Isoleucyl-Threonine)

SMILES for HMDB0028917 (Isoleucyl-Threonine)

INCHI for HMDB0028917 (Isoleucyl-Threonine)

Structure for HMDB0028917 (Isoleucyl-Threonine)

3D Structure for HMDB0028917 (Isoleucyl-Threonine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra