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Showing metabocard for Valylthreonine (HMDB0029137)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:50 UTC
Update Date2021-09-14 15:45:33 UTC
HMDB IDHMDB0029137
Secondary Accession Numbers
  • HMDB29137
Metabolite Identification
Common NameValylthreonine
DescriptionValylthreonine is a dipeptide composed of valine and threonine. 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?1582753380
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029137 (Valylthreonine)


  Mrv1652304062014272D          

 15 14  0  0  0  0            999 V2000
10023.927210024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.644310024.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710024.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.073110024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.787610024.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.073110025.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810024.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.498410024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.784910024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.498410023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810025.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.927210023.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.074910022.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.642510022.8619    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  0  0  0  0
  3 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029137 (Valylthreonine)

HMDB0029137
     RDKit          3D
Valylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9106   -0.1566   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.2964   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.1895    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.9388   -0.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0032   -1.6822   -1.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.5604   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -0.8401   -1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.0986    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.4632   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2397    1.9456    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    2.6744    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    2.4312   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2018    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.6964    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.2685    2.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.9839    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.3694   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.7120   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.8670   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.8092    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.6134    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.9370    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.5435    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.9625   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.0047   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.3170    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.1780   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.0640   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    0.0829    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.1480   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.0998    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -1.9859    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.2263    2.8141 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  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  1
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  6
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
M  END
Download

3D SDF for HMDB0029137 (Valylthreonine)


  Mrv1652304062014272D          

 15 14  0  0  0  0            999 V2000
10023.927210024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.644310024.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710024.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.073110024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.787610024.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.073110025.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810024.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.498410024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.784910024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.498410023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810025.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.927210023.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.074910022.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.642510022.8619    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  0  0  0  0
  3 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1

> <INCHI_KEY>
GVRKWABULJAONN-BYRXKDITSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.253

> <EXACT_MASS>
218.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.333267811480233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-3.122541137026631

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.909720405218337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7342684576187604

> <JCHEM_PKA_STRONGEST_BASIC>
8.514309450276716

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
52.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029137 (Valylthreonine)

HMDB0029137
     RDKit          3D
Valylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9106   -0.1566   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.2964   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.1895    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.9388   -0.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0032   -1.6822   -1.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.5604   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -0.8401   -1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.0986    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.4632   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2397    1.9456    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    2.6744    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    2.4312   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2018    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.6964    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.2685    2.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.9839    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.3694   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.7120   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.8670   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.8092    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.6134    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.9370    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.5435    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.9625   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.0047   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.3170    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.1780   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.0640   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    0.0829    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.1480   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.0998    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -1.9859    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.2263    2.8141 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  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  1
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  6
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
M  END
Download

PDB for HMDB0029137 (Valylthreonine)

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    8711.3318711.654   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8712.6698712.423   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8714.0038711.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8715.3368712.423   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8716.6708711.654   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8715.3368713.963   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8709.9998712.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8708.6648711.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8707.3328712.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8708.6648710.114   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8709.9998713.963   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8711.3318710.114   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8715.3408709.342   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8714.0038710.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8712.6668709.342   0.000  0.00  0.00           C+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
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   14                                                            
CONECT   14    3   15   13                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0029137 (Valylthreonine)

COMPND    HMDB0029137
HETATM    1  C1  UNL     1       3.911  -0.157  -0.448  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.454   0.296  -0.569  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.194   1.189   0.598  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.541  -0.939  -0.599  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.003  -1.682  -1.783  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.141  -0.560  -0.842  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.367  -0.840  -1.974  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.677   0.099   0.113  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.051   0.463  -0.147  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.240   1.946   0.044  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.275   2.674   0.382  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.513   2.431  -0.174  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.944  -0.202   0.881  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.782  -1.696   0.891  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.524   0.269   2.133  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.031  -0.984   0.264  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.340  -0.369  -1.450  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.476   0.712  -0.053  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.368   0.867  -1.513  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.124   1.809   0.782  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.058   0.613   1.539  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.399   1.937   0.448  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.695  -1.543   0.292  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.002  -0.963  -2.561  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.979  -2.005  -1.660  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.253   0.317   1.034  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.388   0.178  -1.151  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.160   2.064  -0.849  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.000   0.083   0.765  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.010  -2.148  -0.094  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.521  -2.100   1.614  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.782  -1.986   1.274  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.231   0.226   2.814  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5    6   23
CONECT    5   24   25
CONECT    6    7    7    8
CONECT    8    9   26
CONECT    9   10   13   27
CONECT   10   11   11   12
CONECT   12   28
CONECT   13   14   15   29
CONECT   14   30   31   32
CONECT   15   33
END
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SMILES for HMDB0029137 (Valylthreonine)

CC(C)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O
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INCHI for HMDB0029137 (Valylthreonine)

InChI=1S/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoateHMDB
L-Val-L-THRHMDB
L-Valyl-L-threonineHMDB
N-L-Valyl-L-threonineHMDB
N-ValylthreonineHMDB
V-T DipeptideHMDB
VT DipeptideHMDB
Val-THRHMDB
Valine threonine dipeptideHMDB
Valine-threonine dipeptideHMDB
Valyl-threonineHMDB
ValylthreonineHMDB
Chemical FormulaC9H18N2O4
Average Molecular Weight218.253
Monoisotopic Molecular Weight218.126657068
IUPAC Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanoic acid
CAS Registry Number72636-02-3
SMILES
CC(C)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1
InChI KeyGVRKWABULJAONN-BYRXKDITSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Valine or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Short-chain hydroxy acid
  • Hydroxy fatty acid
  • Branched fatty acid
  • Beta-hydroxy acid
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Hydroxy acid
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • 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 Solubility73.3 g/LALOGPS
logP-2.2ALOGPS
logP-3.1ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.75 m³·mol⁻¹ChemAxon
Polarizability22.33 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]+155.83530932474
DeepCCS[M-H]-153.43930932474
DeepCCS[M-2H]-186.32330932474
DeepCCS[M+Na]+161.8130932474

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, 2022.1.48 minutes32390414
Predicted by Siyang on May 30, 202210.2889 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid342.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid709.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid250.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid56.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid156.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid43.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid298.6 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 Acid255.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)597.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid616.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid101.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid761.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid162.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate446.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA470.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water270.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ValylthreonineCC(C)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O2947.8Standard polar33892256
ValylthreonineCC(C)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O1721.4Standard non polar33892256
ValylthreonineCC(C)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O1816.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valylthreonine,1TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O[Si](C)(C)C1818.3Semi standard non polar33892256
Valylthreonine,1TMS,isomer #2CC(C)[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)O1805.8Semi standard non polar33892256
Valylthreonine,1TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O)C(C)O1828.7Semi standard non polar33892256
Valylthreonine,1TMS,isomer #4CC(C)[C@H](N)C(=O)N([C@H](C(=O)O)C(C)O)[Si](C)(C)C1790.8Semi standard non polar33892256
Valylthreonine,2TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C1845.8Semi standard non polar33892256
Valylthreonine,2TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O)C(C)O[Si](C)(C)C1889.2Semi standard non polar33892256
Valylthreonine,2TMS,isomer #3CC(C)[C@H](N)C(=O)N([C@H](C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C1844.7Semi standard non polar33892256
Valylthreonine,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)O1882.8Semi standard non polar33892256
Valylthreonine,2TMS,isomer #5CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C1799.0Semi standard non polar33892256
Valylthreonine,2TMS,isomer #6CC(O)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1995.3Semi standard non polar33892256
Valylthreonine,2TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)C(C)O)[Si](C)(C)C1860.1Semi standard non polar33892256
Valylthreonine,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C1925.1Semi standard non polar33892256
Valylthreonine,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C1890.6Standard non polar33892256
Valylthreonine,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C1862.1Semi standard non polar33892256
Valylthreonine,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C1965.7Standard non polar33892256
Valylthreonine,3TMS,isomer #3CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2033.0Semi standard non polar33892256
Valylthreonine,3TMS,isomer #3CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1956.5Standard non polar33892256
Valylthreonine,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C1907.6Semi standard non polar33892256
Valylthreonine,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)C(C)O[Si](C)(C)C)[Si](C)(C)C1924.1Standard non polar33892256
Valylthreonine,3TMS,isomer #5CC(O)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1990.8Semi standard non polar33892256
Valylthreonine,3TMS,isomer #5CC(O)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1943.6Standard non polar33892256
Valylthreonine,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C1859.9Semi standard non polar33892256
Valylthreonine,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O)[Si](C)(C)C1912.4Standard non polar33892256
Valylthreonine,3TMS,isomer #7CC(O)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1996.7Semi standard non polar33892256
Valylthreonine,3TMS,isomer #7CC(O)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1990.1Standard non polar33892256
Valylthreonine,4TMS,isomer #1CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2023.8Semi standard non polar33892256
Valylthreonine,4TMS,isomer #1CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2034.7Standard non polar33892256
Valylthreonine,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C1922.9Semi standard non polar33892256
Valylthreonine,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C1982.1Standard non polar33892256
Valylthreonine,4TMS,isomer #3CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2065.2Semi standard non polar33892256
Valylthreonine,4TMS,isomer #3CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2072.8Standard non polar33892256
Valylthreonine,4TMS,isomer #4CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2022.4Semi standard non polar33892256
Valylthreonine,4TMS,isomer #4CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2064.9Standard non polar33892256
Valylthreonine,5TMS,isomer #1CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2127.0Semi standard non polar33892256
Valylthreonine,5TMS,isomer #1CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2146.0Standard non polar33892256
Valylthreonine,1TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O[Si](C)(C)C(C)(C)C2043.1Semi standard non polar33892256
Valylthreonine,1TBDMS,isomer #2CC(C)[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O2046.8Semi standard non polar33892256
Valylthreonine,1TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)O2067.0Semi standard non polar33892256
Valylthreonine,1TBDMS,isomer #4CC(C)[C@H](N)C(=O)N([C@H](C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C2011.4Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C2267.7Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)O[Si](C)(C)C(C)(C)C2317.4Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)N([C@H](C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2279.2Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O2311.2Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #5CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C2246.1Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #6CC(O)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2435.4Semi standard non polar33892256
Valylthreonine,2TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)C(C)O)[Si](C)(C)C(C)(C)C2305.0Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C2541.4Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C2459.3Standard non polar33892256
Valylthreonine,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2482.5Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2541.7Standard non polar33892256
Valylthreonine,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2715.3Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2492.9Standard non polar33892256
Valylthreonine,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2556.7Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2468.3Standard non polar33892256
Valylthreonine,3TBDMS,isomer #5CC(O)[C@H](NC(=O)[C@H](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)C2682.9Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #5CC(O)[C@H](NC(=O)[C@H](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)C2496.2Standard non polar33892256
Valylthreonine,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C2525.3Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C2473.4Standard non polar33892256
Valylthreonine,3TBDMS,isomer #7CC(O)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2650.9Semi standard non polar33892256
Valylthreonine,3TBDMS,isomer #7CC(O)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2533.7Standard non polar33892256
Valylthreonine,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](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)C2922.7Semi standard non polar33892256
Valylthreonine,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](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)C2730.6Standard non polar33892256
Valylthreonine,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2760.8Semi standard non polar33892256
Valylthreonine,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2708.6Standard non polar33892256
Valylthreonine,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2925.5Semi standard non polar33892256
Valylthreonine,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2762.1Standard non polar33892256
Valylthreonine,4TBDMS,isomer #4CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2878.7Semi standard non polar33892256
Valylthreonine,4TBDMS,isomer #4CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2769.0Standard non polar33892256
Valylthreonine,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3166.7Semi standard non polar33892256
Valylthreonine,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3004.1Standard 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 IDFDB112138
KNApSAcK IDNot Available
Chemspider ID76612386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156908028
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Booth DR, Tan SY, Booth SE, Tennent GA, Hutchinson WL, Hsuan JJ, Totty NF, Truong O, Soutar AK, Hawkins PN, Bruguera M, Caballeria J, Sole M, Campistol JM, Pepys MB: Hereditary hepatic and systemic amyloidosis caused by a new deletion/insertion mutation in the apolipoprotein AI gene. J Clin Invest. 1996 Jun 15;97(12):2714-21. [PubMed:8675681 ]