Hmdb loader

Showing metabocard for Threonylvaline (HMDB0029074)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:35 UTC
Update Date2021-09-14 15:45:45 UTC
HMDB IDHMDB0029074
Secondary Accession Numbers
  • HMDB29074
Metabolite Identification
Common NameThreonylvaline
DescriptionThreonylvaline 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
Data?1582753371
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029074 (Threonylvaline)


  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
Download

3D MOL for HMDB0029074 (Threonylvaline)

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
Download

3D SDF for HMDB0029074 (Threonylvaline)


  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

$$$$
Download

3D-SDF for HMDB0029074 (Threonylvaline)

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
Download

PDB for HMDB0029074 (Threonylvaline)

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
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3D PDB for HMDB0029074 (Threonylvaline)

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
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SMILES for HMDB0029074 (Threonylvaline)

CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O
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INCHI for HMDB0029074 (Threonylvaline)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-THR-L-ValChEBI
Threonyl-valineChEBI
L-Threoninyl-L-valineHMDB
L-Threonyl-L-valineHMDB
N-L-Threoninyl-L-valineHMDB
N-L-Threonyl-L-valineHMDB
N-ThreoninylvalineHMDB
N-ThreonylvalineHMDB
T-V DipeptideHMDB
TV DipeptideHMDB
THR-ValHMDB
Threonine valine dipeptideHMDB
Threonine-valine dipeptideHMDB
Threoninyl-valineHMDB
ThreoninylvalineHMDB
ThreonylvalineChEBI
Chemical FormulaC9H18N2O4
Average Molecular Weight218.253
Monoisotopic Molecular Weight218.126657068
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 Number99032-17-4
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 KeyCKHWEVXPLJBEOZ-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.12Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility83.2 g/LALOGPS
logP-2.3ALOGPS
logP-3.1ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.75 m³·mol⁻¹ChemAxon
Polarizability22.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+158.32130932474
DeepCCS[M-H]-155.92630932474
DeepCCS[M-2H]-188.8130932474
DeepCCS[M+Na]+164.27930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.51 minutes32390414
Predicted by Siyang on May 30, 202210.2142 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid346.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid695.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid248.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid56.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid156.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid43.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid297.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid254.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)601.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid610.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid94.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid755.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid162.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate448.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA475.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water274.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThreonylvalineCC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O3001.2Standard polar33892256
ThreonylvalineCC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O1736.1Standard non polar33892256
ThreonylvalineCC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O1851.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Threonylvaline,1TMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O1818.4Semi standard non polar33892256
Threonylvaline,1TMS,isomer #2CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C1790.2Semi standard non polar33892256
Threonylvaline,1TMS,isomer #3CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O1811.5Semi standard non polar33892256
Threonylvaline,1TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C1772.3Semi standard non polar33892256
Threonylvaline,2TMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1851.0Semi standard non polar33892256
Threonylvaline,2TMS,isomer #2CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O1887.3Semi standard non polar33892256
Threonylvaline,2TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C1825.0Semi standard non polar33892256
Threonylvaline,2TMS,isomer #4CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C1869.3Semi standard non polar33892256
Threonylvaline,2TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C1783.1Semi standard non polar33892256
Threonylvaline,2TMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C1834.1Semi standard non polar33892256
Threonylvaline,2TMS,isomer #7CC(C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1972.6Semi standard non polar33892256
Threonylvaline,3TMS,isomer #1CC(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)C1925.0Semi standard non polar33892256
Threonylvaline,3TMS,isomer #1CC(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)C1893.2Standard non polar33892256
Threonylvaline,3TMS,isomer #2CC(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)C1866.4Semi standard non polar33892256
Threonylvaline,3TMS,isomer #2CC(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)C1965.8Standard non polar33892256
Threonylvaline,3TMS,isomer #3CC(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)C1879.1Semi standard non polar33892256
Threonylvaline,3TMS,isomer #3CC(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)C1935.7Standard non polar33892256
Threonylvaline,3TMS,isomer #4CC(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)O2025.8Semi standard non polar33892256
Threonylvaline,3TMS,isomer #4CC(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)O1958.3Standard non polar33892256
Threonylvaline,3TMS,isomer #5CC(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)C1862.5Semi standard non polar33892256
Threonylvaline,3TMS,isomer #5CC(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)C1911.3Standard non polar33892256
Threonylvaline,3TMS,isomer #6CC(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)C1981.0Semi standard non polar33892256
Threonylvaline,3TMS,isomer #6CC(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)C1956.7Standard non polar33892256
Threonylvaline,3TMS,isomer #7CC(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)C1974.8Semi standard non polar33892256
Threonylvaline,3TMS,isomer #7CC(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)C1993.4Standard non polar33892256
Threonylvaline,4TMS,isomer #1CC(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)C1934.1Semi standard non polar33892256
Threonylvaline,4TMS,isomer #1CC(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)C1990.1Standard non polar33892256
Threonylvaline,4TMS,isomer #2CC(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)C2028.9Semi standard non polar33892256
Threonylvaline,4TMS,isomer #2CC(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)C2023.1Standard non polar33892256
Threonylvaline,4TMS,isomer #3CC(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)C2032.9Semi standard non polar33892256
Threonylvaline,4TMS,isomer #3CC(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)C2075.0Standard non polar33892256
Threonylvaline,4TMS,isomer #4CC(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)C2021.3Semi standard non polar33892256
Threonylvaline,4TMS,isomer #4CC(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)C2067.0Standard non polar33892256
Threonylvaline,5TMS,isomer #1CC(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)C2109.9Semi standard non polar33892256
Threonylvaline,5TMS,isomer #1CC(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)C2140.0Standard non polar33892256
Threonylvaline,1TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2046.1Semi standard non polar33892256
Threonylvaline,1TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C2024.3Semi standard non polar33892256
Threonylvaline,1TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O2044.6Semi standard non polar33892256
Threonylvaline,1TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C1987.2Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #1CC(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)C2276.8Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #2CC(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)O2307.9Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #3CC(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)C2271.3Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #4CC(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)C2289.6Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #5CC(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)C2239.1Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #6CC(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)C2286.9Semi standard non polar33892256
Threonylvaline,2TBDMS,isomer #7CC(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)O2395.9Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #1CC(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)C2549.8Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #1CC(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)C2465.1Standard non polar33892256
Threonylvaline,3TBDMS,isomer #2CC(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)C2498.6Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #2CC(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)C2520.1Standard non polar33892256
Threonylvaline,3TBDMS,isomer #3CC(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)C2558.9Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #3CC(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)C2479.3Standard non polar33892256
Threonylvaline,3TBDMS,isomer #4CC(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)O2672.7Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #4CC(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)O2501.8Standard non polar33892256
Threonylvaline,3TBDMS,isomer #5CC(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)C2522.6Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #5CC(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)C2479.2Standard non polar33892256
Threonylvaline,3TBDMS,isomer #6CC(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)C2647.3Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #6CC(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)C2512.1Standard non polar33892256
Threonylvaline,3TBDMS,isomer #7CC(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)C2635.0Semi standard non polar33892256
Threonylvaline,3TBDMS,isomer #7CC(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)C2539.8Standard non polar33892256
Threonylvaline,4TBDMS,isomer #1CC(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)C2771.3Semi standard non polar33892256
Threonylvaline,4TBDMS,isomer #1CC(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)C2713.3Standard non polar33892256
Threonylvaline,4TBDMS,isomer #2CC(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)C2905.9Semi standard non polar33892256
Threonylvaline,4TBDMS,isomer #2CC(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)C2734.9Standard non polar33892256
Threonylvaline,4TBDMS,isomer #3CC(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)C2902.5Semi standard non polar33892256
Threonylvaline,4TBDMS,isomer #3CC(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)C2760.6Standard non polar33892256
Threonylvaline,4TBDMS,isomer #4CC(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)C2862.5Semi standard non polar33892256
Threonylvaline,4TBDMS,isomer #4CC(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)C2772.0Standard non polar33892256
Threonylvaline,5TBDMS,isomer #1CC(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)C3159.5Semi standard non polar33892256
Threonylvaline,5TBDMS,isomer #1CC(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)C3002.4Standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112080
KNApSAcK IDNot Available
Chemspider ID5383843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7020901
PDB IDNot Available
ChEBI ID90328
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available