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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:33 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0029064

Secondary Accession Numbers

HMDB29064

Metabolite Identification

Common Name

Threonylisoleucine

Description

Threonylisoleucine is a dipeptide composed of threonine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029064
     RDKit          3D
Threonylisoleucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2529    1.1313    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1502    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.4149    0.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4167    0.2960   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.3345    0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2996   -0.0505   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.6516    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    1.0200    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.9467   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5966    1.7160   -0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.3352   -1.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7495   -1.0178   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.1124   -2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.7798    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.6357    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.2817    1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    1.4977    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    2.0000    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.5855    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    0.2569    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.8940    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    1.5154    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2877   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.3395   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.0774   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0901    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.3620   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.5626   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    2.3666    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    2.2717   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.0527   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.6415   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.6143    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.2159    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.0016   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -3.0143    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  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  6
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
M  END


  Mrv1652304062014152D          

 16 15  0  0  0  0            999 V2000
10048.287510048.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.004610048.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.719110048.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.433510048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.148010048.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.433510049.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.574110048.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10046.858610048.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.145110048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10046.858610047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.574110049.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.287510047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.719110047.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.435310047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.151510047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.002810047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029064

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1

> <INCHI_KEY>
LUMXICQAOKVQOB-YWIQKCBGSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.28

> <EXACT_MASS>
232.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.144985269622524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.6769920916546877

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573429205923837

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.832390137312062

> <JCHEM_PKA_STRONGEST_BASIC>
7.922182753716306

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
57.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029064
     RDKit          3D
Threonylisoleucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2529    1.1313    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1502    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.4149    0.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4167    0.2960   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.3345    0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2996   -0.0505   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.6516    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    1.0200    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.9467   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5966    1.7160   -0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.3352   -1.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7495   -1.0178   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.1124   -2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.7798    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.6357    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.2817    1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    1.4977    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    2.0000    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.5855    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    0.2569    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.8940    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    1.5154    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2877   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.3395   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.0774   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0901    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.3620   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.5626   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    2.3666    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    2.2717   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.0527   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.6415   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.6143    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.2159    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.0016   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -3.0143    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  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  6
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 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    8756.8038757.126   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8758.1428757.895   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8759.4768757.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8760.8098757.895   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8762.1438757.126   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8760.8098759.434   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8755.4728757.895   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8754.1368757.126   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8752.8048757.895   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8754.1368755.586   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8755.4728759.434   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8756.8038755.586   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8759.4768755.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8760.8138754.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8762.1498755.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8758.1398754.814   0.000  0.00  0.00           C+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029064
HETATM    1  C1  UNL     1      -4.253   1.131   1.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.099   0.150   1.228  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.996   0.415   0.263  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.417   0.296  -1.178  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.764  -0.335   0.631  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.300  -0.051  -0.337  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.461   0.652   0.060  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.549   1.020   1.258  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.548   0.947  -0.909  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.597   1.716  -0.217  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.214  -0.335  -1.375  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.749  -1.018  -0.136  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.287  -1.112  -2.036  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.914  -1.780   0.840  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.225  -2.636   0.199  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.817  -2.282   1.751  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.221   1.498   0.029  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.086   2.000   1.753  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.187   0.585   1.292  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.715   0.257   2.256  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.466  -0.894   1.103  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.724   1.515   0.423  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.474   1.288  -1.690  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.778  -0.340  -1.789  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.476  -0.077  -1.168  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.432   0.090   1.625  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.204  -0.362  -1.315  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.212   1.563  -1.754  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.072   2.367   0.424  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.103   2.272  -0.952  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.051  -0.053  -2.047  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.627  -1.642  -0.406  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.946  -1.614   0.337  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.072  -0.216   0.589  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.723  -2.002  -2.214  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.670  -3.014   2.402  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   14   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   35
CONECT   14   15   15   16
CONECT   16   36
END

HMDB0029064
     RDKit          3D
Threonylisoleucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2529    1.1313    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1502    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.4149    0.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4167    0.2960   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.3345    0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2996   -0.0505   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.6516    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    1.0200    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.9467   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5966    1.7160   -0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.3352   -1.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7495   -1.0178   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.1124   -2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.7798    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.6357    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.2817    1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    1.4977    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    2.0000    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.5855    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    0.2569    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.8940    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    1.5154    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2877   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.3395   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.0774   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0901    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.3620   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.5626   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    2.3666    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    2.2717   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.0527   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.6415   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.6143    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.2159    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.0016   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -3.0143    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  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  6
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S)-2-{[(2S,3R)-2-amino-3-hydroxybutanoyl]amino}-3-methylpentanoic acid	ChEBI
T-I	ChEBI
T-I dipeptide	ChEBI
Threonine isoleucine dipeptide	ChEBI
TI	ChEBI
TI dipeptide	ChEBI
(2S,3S)-2-{[(2S,3R)-2-amino-3-hydroxybutanoyl]amino}-3-methylpentanoate	Generator
L-THR-L-Ile	HMDB
L-Threoninyl-L-isoleucine	HMDB
L-Threonyl-L-isoleucine	HMDB
N-L-Threoninyl-L-isoleucine	HMDB
N-L-Threonyl-L-isoleucine	HMDB
N-Threoninylisoleucine	HMDB
N-Threonylisoleucine	HMDB
THR-Ile	HMDB
Threonine-isoleucine dipeptide	HMDB
Threoninyl-isoleucine	HMDB
Threoninylisoleucine	HMDB
Threonyl-isoleucine	HMDB
Threonylisoleucine	HMDB

Chemical Formula

C₁₀H₂₀N₂O₄

Average Molecular Weight

232.28

Monoisotopic Molecular Weight

232.142307132

IUPAC Name

(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid

CAS Registry Number

129050-49-3

SMILES

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

InChI Identifier

InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0029064)

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	58.7 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.7	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	7.92	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	24.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.062	30932474
DeepCCS	[M-H]-	160.702	30932474
DeepCCS	[M-2H]-	194.271	30932474
DeepCCS	[M+Na]+	169.498	30932474

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.	1.85 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3021 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	326.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	809.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	227.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.6 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	278.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	590.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	178.9 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	834.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	164.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.2 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	229.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	3138.9	Standard polar	33892256
Threonylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	1926.9	Standard non polar	33892256
Threonylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	1927.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O	1904.9	Semi standard non polar	33892256
Threonylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C	1871.5	Semi standard non polar	33892256
Threonylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O	1904.7	Semi standard non polar	33892256
Threonylisoleucine,1TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1848.8	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1925.6	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O	1957.8	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1904.4	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C	1945.1	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1865.2	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1902.7	Semi standard non polar	33892256
Threonylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2052.3	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1997.7	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1972.2	Standard non polar	33892256
Threonylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1945.2	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2031.6	Standard non polar	33892256
Threonylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1959.0	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1997.6	Standard non polar	33892256
Threonylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2103.3	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2041.8	Standard non polar	33892256
Threonylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1942.9	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1979.7	Standard non polar	33892256
Threonylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2061.6	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2051.6	Standard non polar	33892256
Threonylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2040.3	Semi standard non polar	33892256
Threonylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2072.1	Standard non polar	33892256
Threonylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2009.3	Semi standard non polar	33892256
Threonylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2052.3	Standard non polar	33892256
Threonylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2102.5	Semi standard non polar	33892256
Threonylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2102.6	Standard non polar	33892256
Threonylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2117.3	Semi standard non polar	33892256
Threonylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2140.0	Standard non polar	33892256
Threonylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2097.2	Semi standard non polar	33892256
Threonylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2135.3	Standard non polar	33892256
Threonylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2169.4	Semi standard non polar	33892256
Threonylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2196.3	Standard non polar	33892256
Threonylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2142.8	Semi standard non polar	33892256
Threonylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2108.8	Semi standard non polar	33892256
Threonylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O	2137.1	Semi standard non polar	33892256
Threonylisoleucine,1TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2067.3	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2363.9	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2393.7	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2363.3	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2375.3	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2320.3	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2359.6	Semi standard non polar	33892256
Threonylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2487.3	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2627.7	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2533.6	Standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2595.7	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2590.5	Standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.3	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2543.7	Standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2760.6	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2569.5	Standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2596.2	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2552.1	Standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2730.3	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2592.4	Standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2700.4	Semi standard non polar	33892256
Threonylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2607.6	Standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.9	Semi standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2771.3	Standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2993.5	Semi standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2798.5	Standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2981.3	Semi standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.9	Standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.1	Semi standard non polar	33892256
Threonylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.1	Standard non polar	33892256
Threonylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3243.8	Semi standard non polar	33892256
Threonylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3066.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylisoleucine 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 - Threonylisoleucine 10V, Negative-QTOF	splash10-001i-1690000000-5b11be2edc27c172870f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylisoleucine 20V, Negative-QTOF	splash10-001i-3900000000-258472a1bbab469e2ad2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylisoleucine 40V, Negative-QTOF	splash10-053u-9200000000-757a3da997f535fdf2e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylisoleucine 10V, Positive-QTOF	splash10-001i-2390000000-e8a5aa32a5830db5a9bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylisoleucine 20V, Positive-QTOF	splash10-00di-9610000000-c75484846293a675227a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylisoleucine 40V, Positive-QTOF	splash10-0a4i-9100000000-76a2ad8de80d19ca876e	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

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112070

KNApSAcK ID

Not Available

Chemspider ID

76963307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57281443

PDB ID

Not Available

ChEBI ID

141446

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 Threonylisoleucine (HMDB0029064)

MOL for HMDB0029064 (Threonylisoleucine)

3D MOL for HMDB0029064 (Threonylisoleucine)

3D SDF for HMDB0029064 (Threonylisoleucine)

3D-SDF for HMDB0029064 (Threonylisoleucine)

PDB for HMDB0029064 (Threonylisoleucine)

3D PDB for HMDB0029064 (Threonylisoleucine)

SMILES for HMDB0029064 (Threonylisoleucine)

INCHI for HMDB0029064 (Threonylisoleucine)

Structure for HMDB0029064 (Threonylisoleucine)

3D Structure for HMDB0029064 (Threonylisoleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra