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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:49 UTC

Update Date

2021-09-14 15:45:33 UTC

HMDB ID

HMDB0029132

Secondary Accession Numbers

HMDB29132

Metabolite Identification

Common Name

Valyllysine

Description

Valyllysine is a dipeptide composed of valine and lysine. 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

HMDB0029132
     RDKit          3D
Valyllysine
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.9196   -0.7852   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.8878   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.5351    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.4844   -0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9112    1.1143   -1.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    0.4382    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.0640    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.9734   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.9522    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6592    0.1058   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.0223   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.6533    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -0.7448    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -1.5651    0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.3130    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.2884   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.5736    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -1.3892   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    0.2721   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -1.1532   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.4810   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -2.0335    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.7372    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -2.2609    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.0988    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.6708   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    2.1138   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.3996   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    0.4655    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.9154   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.5658   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.9378   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -0.7062   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.6561    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.0095    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.1737    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.2772    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.2137   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -0.9385   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.8809    1.7173 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  1
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
M  END


  Mrv1652304062014262D          

 17 16  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
10025.358710023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.074910022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.507410022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.791210023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.223610023.2754    0.0000 N   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 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029132

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

> <INCHI_KEY>
JKHXYJKMNSSFFL-IUCAKERBSA-N

> <FORMULA>
C11H23N3O3

> <MOLECULAR_WEIGHT>
245.323

> <EXACT_MASS>
245.173941613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92673876760444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.76101942779739

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.994040044339105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.960630068335587

> <JCHEM_PKA_STRONGEST_BASIC>
10.214109741615523

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
64.1025

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029132
     RDKit          3D
Valyllysine
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.9196   -0.7852   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.8878   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.5351    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.4844   -0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9112    1.1143   -1.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    0.4382    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.0640    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.9734   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.9522    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6592    0.1058   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.0223   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.6533    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -0.7448    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -1.5651    0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.3130    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.2884   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.5736    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -1.3892   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    0.2721   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -1.1532   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.4810   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -2.0335    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.7372    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -2.2609    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.0988    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.6708   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    2.1138   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.3996   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    0.4655    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.9154   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.5658   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.9378   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -0.7062   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.6561    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.0095    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.1737    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.2772    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.2137   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -0.9385   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.8809    1.7173 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  1
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  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    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  C   UNK     0    8714.0038710.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8715.3408709.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8718.0148709.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8716.6778710.114   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8719.3518710.114   0.000  0.00  0.00           N+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   16                                                       
CONECT   15   16   17                                                       
CONECT   16   14   15                                                       
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029132
HETATM    1  C1  UNL     1      -4.920  -0.785  -1.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.538  -0.888  -0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.635  -1.535   0.896  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.949   0.484  -0.314  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.911   1.114  -1.629  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.606   0.438   0.288  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.403  -0.064   1.418  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.507   0.973  -0.421  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.853   0.952   0.134  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.659   0.106  -0.817  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.098  -0.022  -0.388  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.181  -0.653   0.989  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.660  -0.745   1.338  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.297  -1.565   0.337  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.370   2.313   0.263  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.670   3.288  -0.109  1.00  0.00           O  
HETATM   17  O3  UNL     1       2.609   2.574   0.784  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.649  -1.389  -0.438  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.247   0.272  -0.995  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.952  -1.153  -2.101  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.881  -1.481  -1.152  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.638  -2.033   1.020  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.625  -0.737   1.684  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.831  -2.261   1.076  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.608   1.099   0.354  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.609   0.671  -2.258  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.191   2.114  -1.519  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.637   1.400  -1.364  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.781   0.466   1.128  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.189  -0.915  -0.812  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.566   0.566  -1.824  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.629   0.938  -0.458  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.586  -0.706  -1.138  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.738  -1.656   0.943  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.668  -0.009   1.719  1.00  0.00           H  
HETATM   36  H19 UNL     1       4.714  -1.174   2.355  1.00  0.00           H  
HETATM   37  H20 UNL     1       5.082   0.277   1.295  1.00  0.00           H  
HETATM   38  H21 UNL     1       4.594  -2.214  -0.049  1.00  0.00           H  
HETATM   39  H22 UNL     1       5.606  -0.938  -0.439  1.00  0.00           H  
HETATM   40  H23 UNL     1       2.788   2.881   1.717  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5    6   25
CONECT    5   26   27
CONECT    6    7    7    8
CONECT    8    9   28
CONECT    9   10   15   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   38   39
CONECT   15   16   16   17
CONECT   17   40
END

HMDB0029132
     RDKit          3D
Valyllysine
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.9196   -0.7852   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.8878   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.5351    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.4844   -0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9112    1.1143   -1.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    0.4382    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.0640    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.9734   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.9522    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6592    0.1058   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.0223   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.6533    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -0.7448    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -1.5651    0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.3130    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.2884   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.5736    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -1.3892   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    0.2721   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -1.1532   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.4810   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -2.0335    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.7372    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -2.2609    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.0988    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.6708   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    2.1138   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.3996   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    0.4655    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.9154   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.5658   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.9378   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -0.7062   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.6561    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.0095    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.1737    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.2772    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.2137   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -0.9385   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.8809    1.7173 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  1
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Val-L-lys	ChEBI
N2-L-Valyl-L-lysine	ChEBI
VK	ChEBI
Valyl-lysine	HMDB
L-Valyl-L-lysine	HMDB
N2-Valyllysine	HMDB
V-K Dipeptide	HMDB
VK Dipeptide	HMDB
Val-lys	HMDB
Valine lysine dipeptide	HMDB
Valine-lysine dipeptide	HMDB
Valyllysine	ChEBI

Chemical Formula

C₁₁H₂₃N₃O₃

Average Molecular Weight

245.323

Monoisotopic Molecular Weight

245.173941613

IUPAC Name

(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanoic acid

Traditional Name

(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanoic acid

CAS Registry Number

22677-62-9

SMILES

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

InChI Identifier

InChI=1S/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

InChI Key

JKHXYJKMNSSFFL-IUCAKERBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
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
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
N-acyl-amine
Fatty amide
Fatty acyl
Fatty acid
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:75014 )

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	-2.75	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.1 m³·mol⁻¹	ChemAxon
Polarizability	26.93 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]+	162.193	30932474
DeepCCS	[M-H]-	159.797	30932474
DeepCCS	[M-2H]-	192.682	30932474
DeepCCS	[M+Na]+	168.239	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valyllysine	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	3069.2	Standard polar	33892256
Valyllysine	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	2031.1	Standard non polar	33892256
Valyllysine	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	2068.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valyllysine,1TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2114.9	Semi standard non polar	33892256
Valyllysine,1TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	2159.9	Semi standard non polar	33892256
Valyllysine,1TMS,isomer #3	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	2248.1	Semi standard non polar	33892256
Valyllysine,1TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2097.3	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2179.2	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2204.4	Standard non polar	33892256
Valyllysine,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2241.6	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2216.6	Standard non polar	33892256
Valyllysine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2098.1	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2178.5	Standard non polar	33892256
Valyllysine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	2281.0	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O	2268.9	Standard non polar	33892256
Valyllysine,2TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2303.0	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2257.0	Standard non polar	33892256
Valyllysine,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2144.8	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2198.1	Standard non polar	33892256
Valyllysine,2TMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2200.8	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2250.1	Standard non polar	33892256
Valyllysine,2TMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2427.2	Semi standard non polar	33892256
Valyllysine,2TMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2291.1	Standard non polar	33892256
Valyllysine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.6	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2306.5	Standard non polar	33892256
Valyllysine,3TMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2363.4	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2384.7	Standard non polar	33892256
Valyllysine,3TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2323.1	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2339.5	Standard non polar	33892256
Valyllysine,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2145.7	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2257.0	Standard non polar	33892256
Valyllysine,3TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2191.7	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2335.3	Standard non polar	33892256
Valyllysine,3TMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2402.6	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2344.1	Standard non polar	33892256
Valyllysine,3TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2429.0	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2371.9	Standard non polar	33892256
Valyllysine,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2247.5	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2315.6	Standard non polar	33892256
Valyllysine,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2446.7	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2369.6	Standard non polar	33892256
Valyllysine,3TMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2305.4	Semi standard non polar	33892256
Valyllysine,3TMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2334.0	Standard non polar	33892256
Valyllysine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2390.3	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2429.9	Standard non polar	33892256
Valyllysine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2221.1	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2356.2	Standard non polar	33892256
Valyllysine,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2441.2	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2389.4	Standard non polar	33892256
Valyllysine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2353.3	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2413.9	Standard non polar	33892256
Valyllysine,4TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2373.0	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2452.5	Standard non polar	33892256
Valyllysine,4TMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2383.4	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2463.5	Standard non polar	33892256
Valyllysine,4TMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2616.1	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2478.8	Standard non polar	33892256
Valyllysine,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2402.4	Semi standard non polar	33892256
Valyllysine,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2403.9	Standard non polar	33892256
Valyllysine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2422.4	Semi standard non polar	33892256
Valyllysine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2501.6	Standard non polar	33892256
Valyllysine,5TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2609.5	Semi standard non polar	33892256
Valyllysine,5TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2516.2	Standard non polar	33892256
Valyllysine,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2404.9	Semi standard non polar	33892256
Valyllysine,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2443.2	Standard non polar	33892256
Valyllysine,5TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2615.7	Semi standard non polar	33892256
Valyllysine,5TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2557.0	Standard non polar	33892256
Valyllysine,6TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2670.6	Semi standard non polar	33892256
Valyllysine,6TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.1	Standard non polar	33892256
Valyllysine,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2377.8	Semi standard non polar	33892256
Valyllysine,1TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	2404.6	Semi standard non polar	33892256
Valyllysine,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2488.9	Semi standard non polar	33892256
Valyllysine,1TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2349.7	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2641.1	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2571.1	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2695.4	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2604.6	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2572.2	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2573.1	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2768.0	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2614.0	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.0	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2603.5	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2618.1	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2559.0	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2688.4	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2627.2	Standard non polar	33892256
Valyllysine,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2869.0	Semi standard non polar	33892256
Valyllysine,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2638.0	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2941.4	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2813.6	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3007.7	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2908.5	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.5	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.4	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2833.8	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.4	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2872.5	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2876.3	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3078.8	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.7	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3146.7	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2857.7	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2943.1	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2797.5	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3120.4	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2865.6	Standard non polar	33892256
Valyllysine,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.1	Semi standard non polar	33892256
Valyllysine,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.3	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.5	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.7	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.1	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.7	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3315.6	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3047.9	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.7	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.4	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.8	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.5	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.0	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.2	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3474.6	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3096.3	Standard non polar	33892256
Valyllysine,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3271.8	Semi standard non polar	33892256
Valyllysine,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3043.9	Standard non polar	33892256
Valyllysine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.3	Semi standard non polar	33892256
Valyllysine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.1	Standard non polar	33892256
Valyllysine,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3671.9	Semi standard non polar	33892256
Valyllysine,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3295.5	Standard non polar	33892256
Valyllysine,5TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3474.4	Semi standard non polar	33892256
Valyllysine,5TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.5	Standard non polar	33892256
Valyllysine,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3626.1	Semi standard non polar	33892256
Valyllysine,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valyllysine 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 - Valyllysine 10V, Positive-QTOF	splash10-0002-0490000000-ed31e56ca62931066afa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyllysine 20V, Positive-QTOF	splash10-0089-9400000000-6d3ea8eb4545741011f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyllysine 40V, Positive-QTOF	splash10-0ab9-9200000000-c72a365fcb2f1b0c8f6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyllysine 10V, Negative-QTOF	splash10-0006-0190000000-692d973dcdf0f7b7a40a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyllysine 20V, Negative-QTOF	splash10-0002-1910000000-6f9f70afedbf0ab76fad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyllysine 40V, Negative-QTOF	splash10-0006-9600000000-6d24eacf14f3ccecfca6	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112134

KNApSAcK ID

Not Available

Chemspider ID

147014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168058

PDB ID

Not Available

ChEBI ID

75014

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

Chang JY, Alkan SS, Hilschmann N, Braun DG: Thrombin specificity. Selective cleavage of antibody light chains at the joints of variable with joining regions and joining with constant regions. Eur J Biochem. 1985 Sep 2;151(2):225-30. [PubMed:3928376 ]

Showing metabocard for Valyllysine (HMDB0029132)

MOL for HMDB0029132 (Valyllysine)

3D MOL for HMDB0029132 (Valyllysine)

3D SDF for HMDB0029132 (Valyllysine)

3D-SDF for HMDB0029132 (Valyllysine)

PDB for HMDB0029132 (Valyllysine)

3D PDB for HMDB0029132 (Valyllysine)

SMILES for HMDB0029132 (Valyllysine)

INCHI for HMDB0029132 (Valyllysine)

Structure for HMDB0029132 (Valyllysine)

3D Structure for HMDB0029132 (Valyllysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra