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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:35 UTC

Update Date

2021-09-14 15:45:45 UTC

HMDB ID

HMDB0029074

Secondary Accession Numbers

HMDB29074

Metabolite Identification

Common Name

Threonylvaline

Description

Threonylvaline is a dipeptide composed of threonine and valine. 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

HMDB0029074
     RDKit          3D
Threonylvaline
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.7633   -1.5936    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -0.3334   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.4926   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.5011    0.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1573   -0.3575    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    0.1563   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.1602   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.5515   -0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0888    0.3610   -1.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.4999    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9454    0.2561    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.4876    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.6046    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.1884    2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    1.7016    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.5085    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.8973    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.4002   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.6000   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    1.1152   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -0.1779   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.2155   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    1.4293   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.1915    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -1.5119   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.0089   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.2214   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4025    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4535    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8446    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.9830   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    1.2456    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.3255    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  6
  5 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END


  Mrv1652304062014162D          

 15 14  0  0  0  0            999 V2000
10047.066710047.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.783810047.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110047.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.212410047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.926910047.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.212410048.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410047.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10045.638010047.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10044.924610047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10045.638010046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410048.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10047.066710046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110046.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214110045.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.781910045.9996    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  0  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
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029074

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
CKHWEVXPLJBEOZ-VQVTYTSYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.253

> <EXACT_MASS>
218.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.199558697882836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-3.122106999804347

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.52263958954914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7675649840801384

> <JCHEM_PKA_STRONGEST_BASIC>
7.9221748007380395

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
52.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029074
     RDKit          3D
Threonylvaline
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.7633   -1.5936    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -0.3334   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.4926   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.5011    0.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1573   -0.3575    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    0.1563   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.1602   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.5515   -0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0888    0.3610   -1.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.4999    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9454    0.2561    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.4876    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.6046    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.1884    2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    1.7016    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.5085    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.8973    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.4002   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.6000   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    1.1152   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -0.1779   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.2155   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    1.4293   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.1915    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -1.5119   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.0089   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.2214   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4025    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4535    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8446    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.9830   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    1.2456    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.3255    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  6
  5 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  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    8754.5258754.844   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8755.8638755.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8757.1968754.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8758.5308755.613   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8759.8648754.844   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8758.5308757.152   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8753.1938755.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8751.8588754.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8750.5268755.613   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8751.8588753.304   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8753.1938757.152   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8754.5258753.304   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8757.1968753.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8758.5338752.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8755.8608752.533   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   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029074
HETATM    1  C1  UNL     1      -2.763  -1.594   0.072  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.466  -0.333  -0.677  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.690   0.493  -0.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.353   0.501   0.005  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.157  -0.357   0.012  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.859   0.156  -0.840  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.742   1.160  -1.578  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.215  -0.551  -0.835  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.089   0.361  -1.559  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.534  -0.500   0.685  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.945   0.256   0.739  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.717   0.488   1.312  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.734   0.605   1.449  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.469  -0.188   2.110  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.190   1.702   2.174  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.712  -1.508   0.683  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.943  -1.897   0.748  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.998  -2.400  -0.661  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.049  -0.600  -1.687  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.951   1.115  -0.013  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.514  -0.178  -1.214  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.515   1.216  -1.768  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.226   1.429  -0.464  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.169  -1.191   0.572  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.192  -1.512  -1.269  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.585   1.009  -2.181  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.787  -0.221  -2.143  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.642  -1.402   1.160  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.718  -0.453   0.801  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.877   0.845   1.692  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.913   0.983  -0.062  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.622   1.246   0.709  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.539   1.326   2.940  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   13   23
CONECT    5    6   24
CONECT    6    7    7    8
CONECT    8    9   10   25
CONECT    9   26   27
CONECT   10   11   12   28
CONECT   11   29   30   31
CONECT   12   32
CONECT   13   14   14   15
CONECT   15   33
END

HMDB0029074
     RDKit          3D
Threonylvaline
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.7633   -1.5936    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -0.3334   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.4926   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.5011    0.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1573   -0.3575    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    0.1563   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.1602   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.5515   -0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0888    0.3610   -1.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.4999    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9454    0.2561    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.4876    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.6046    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.1884    2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    1.7016    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.5085    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.8973    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.4002   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.6000   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    1.1152   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -0.1779   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.2155   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    1.4293   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.1915    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -1.5119   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.0089   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.2214   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4025    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4535    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8446    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.9830   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    1.2456    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.3255    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  6
  5 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-L-Val	ChEBI
Threonyl-valine	ChEBI
L-Threoninyl-L-valine	HMDB
L-Threonyl-L-valine	HMDB
N-L-Threoninyl-L-valine	HMDB
N-L-Threonyl-L-valine	HMDB
N-Threoninylvaline	HMDB
N-Threonylvaline	HMDB
T-V Dipeptide	HMDB
TV Dipeptide	HMDB
THR-Val	HMDB
Threonine valine dipeptide	HMDB
Threonine-valine dipeptide	HMDB
Threoninyl-valine	HMDB
Threoninylvaline	HMDB
Threonylvaline	ChEBI

Chemical Formula

C₉H₁₈N₂O₄

Average Molecular Weight

218.253

Monoisotopic Molecular Weight

218.126657068

IUPAC Name

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

Traditional Name

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

CAS Registry Number

99032-17-4

SMILES

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

InChI Identifier

InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1

InChI Key

CKHWEVXPLJBEOZ-VQVTYTSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.12	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	83.2 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	3.77	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	5	ChemAxon
Refractivity	52.75 m³·mol⁻¹	ChemAxon
Polarizability	22.2 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]+	158.321	30932474
DeepCCS	[M-H]-	155.926	30932474
DeepCCS	[M-2H]-	188.81	30932474
DeepCCS	[M+Na]+	164.279	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylvaline	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	3001.2	Standard polar	33892256
Threonylvaline	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	1736.1	Standard non polar	33892256
Threonylvaline	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	1851.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylvaline,1TMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O	1818.4	Semi standard non polar	33892256
Threonylvaline,1TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C	1790.2	Semi standard non polar	33892256
Threonylvaline,1TMS,isomer #3	CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O	1811.5	Semi standard non polar	33892256
Threonylvaline,1TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1772.3	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1851.0	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O	1887.3	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1825.0	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C	1869.3	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1783.1	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1834.1	Semi standard non polar	33892256
Threonylvaline,2TMS,isomer #7	CC(C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1972.6	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #1	CC(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	1925.0	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #1	CC(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	1893.2	Standard non polar	33892256
Threonylvaline,3TMS,isomer #2	CC(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	1866.4	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #2	CC(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	1965.8	Standard non polar	33892256
Threonylvaline,3TMS,isomer #3	CC(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	1879.1	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #3	CC(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	1935.7	Standard non polar	33892256
Threonylvaline,3TMS,isomer #4	CC(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	2025.8	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #4	CC(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	1958.3	Standard non polar	33892256
Threonylvaline,3TMS,isomer #5	CC(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	1862.5	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #5	CC(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	1911.3	Standard non polar	33892256
Threonylvaline,3TMS,isomer #6	CC(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	1981.0	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #6	CC(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	1956.7	Standard non polar	33892256
Threonylvaline,3TMS,isomer #7	CC(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	1974.8	Semi standard non polar	33892256
Threonylvaline,3TMS,isomer #7	CC(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	1993.4	Standard non polar	33892256
Threonylvaline,4TMS,isomer #1	CC(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	1934.1	Semi standard non polar	33892256
Threonylvaline,4TMS,isomer #1	CC(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	1990.1	Standard non polar	33892256
Threonylvaline,4TMS,isomer #2	CC(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	2028.9	Semi standard non polar	33892256
Threonylvaline,4TMS,isomer #2	CC(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	2023.1	Standard non polar	33892256
Threonylvaline,4TMS,isomer #3	CC(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	2032.9	Semi standard non polar	33892256
Threonylvaline,4TMS,isomer #3	CC(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	2075.0	Standard non polar	33892256
Threonylvaline,4TMS,isomer #4	CC(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	2021.3	Semi standard non polar	33892256
Threonylvaline,4TMS,isomer #4	CC(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	2067.0	Standard non polar	33892256
Threonylvaline,5TMS,isomer #1	CC(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	2109.9	Semi standard non polar	33892256
Threonylvaline,5TMS,isomer #1	CC(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	2140.0	Standard non polar	33892256
Threonylvaline,1TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2046.1	Semi standard non polar	33892256
Threonylvaline,1TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2024.3	Semi standard non polar	33892256
Threonylvaline,1TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O	2044.6	Semi standard non polar	33892256
Threonylvaline,1TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	1987.2	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #1	CC(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	2276.8	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #2	CC(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	2307.9	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #3	CC(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	2271.3	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #4	CC(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	2289.6	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #5	CC(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	2239.1	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #6	CC(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	2286.9	Semi standard non polar	33892256
Threonylvaline,2TBDMS,isomer #7	CC(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	2395.9	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #1	CC(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	2549.8	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #1	CC(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	2465.1	Standard non polar	33892256
Threonylvaline,3TBDMS,isomer #2	CC(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	2498.6	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #2	CC(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	2520.1	Standard non polar	33892256
Threonylvaline,3TBDMS,isomer #3	CC(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	2558.9	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #3	CC(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	2479.3	Standard non polar	33892256
Threonylvaline,3TBDMS,isomer #4	CC(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	2672.7	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #4	CC(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	2501.8	Standard non polar	33892256
Threonylvaline,3TBDMS,isomer #5	CC(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	2522.6	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #5	CC(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	2479.2	Standard non polar	33892256
Threonylvaline,3TBDMS,isomer #6	CC(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	2647.3	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #6	CC(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	2512.1	Standard non polar	33892256
Threonylvaline,3TBDMS,isomer #7	CC(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	2635.0	Semi standard non polar	33892256
Threonylvaline,3TBDMS,isomer #7	CC(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	2539.8	Standard non polar	33892256
Threonylvaline,4TBDMS,isomer #1	CC(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	Semi standard non polar	33892256
Threonylvaline,4TBDMS,isomer #1	CC(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	2713.3	Standard non polar	33892256
Threonylvaline,4TBDMS,isomer #2	CC(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	2905.9	Semi standard non polar	33892256
Threonylvaline,4TBDMS,isomer #2	CC(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	2734.9	Standard non polar	33892256
Threonylvaline,4TBDMS,isomer #3	CC(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	2902.5	Semi standard non polar	33892256
Threonylvaline,4TBDMS,isomer #3	CC(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	2760.6	Standard non polar	33892256
Threonylvaline,4TBDMS,isomer #4	CC(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	2862.5	Semi standard non polar	33892256
Threonylvaline,4TBDMS,isomer #4	CC(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	2772.0	Standard non polar	33892256
Threonylvaline,5TBDMS,isomer #1	CC(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	3159.5	Semi standard non polar	33892256
Threonylvaline,5TBDMS,isomer #1	CC(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	3002.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylvaline 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 - Threonylvaline 10V, Negative-QTOF	splash10-014i-2590000000-368e6b12e69ceed9113a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylvaline 20V, Negative-QTOF	splash10-014i-4900000000-368ca6b31d5d8d6654d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylvaline 40V, Negative-QTOF	splash10-0006-9200000000-dbe5a7cf35a5be3686d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylvaline 10V, Positive-QTOF	splash10-014i-5980000000-56a5f5d86386e0bdb8f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylvaline 20V, Positive-QTOF	splash10-00di-9300000000-f7dbc0649b1b1bd1dbe3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylvaline 40V, Positive-QTOF	splash10-0a4i-9100000000-4dd57bad49c167b11cdf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB112080

KNApSAcK ID

Not Available

Chemspider ID

5383843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7020901

PDB ID

Not Available

ChEBI ID

90328

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 Threonylvaline (HMDB0029074)

MOL for HMDB0029074 (Threonylvaline)

3D MOL for HMDB0029074 (Threonylvaline)

3D SDF for HMDB0029074 (Threonylvaline)

3D-SDF for HMDB0029074 (Threonylvaline)

PDB for HMDB0029074 (Threonylvaline)

3D PDB for HMDB0029074 (Threonylvaline)

SMILES for HMDB0029074 (Threonylvaline)

INCHI for HMDB0029074 (Threonylvaline)

Structure for HMDB0029074 (Threonylvaline)

3D Structure for HMDB0029074 (Threonylvaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra