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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:48 UTC

Update Date

2022-09-22 18:34:56 UTC

HMDB ID

HMDB0029131

Secondary Accession Numbers

HMDB29131

Metabolite Identification

Common Name

Valylleucine

Description

Valylleucine is a dipeptide composed of valine and leucine. 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

HMDB0029131
     RDKit          3D
Valylleucine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4476   -1.4691    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.3200    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    0.8368    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.8106   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.1660   -0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225   -0.0023    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0751   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.0946   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.3873    0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2128    0.1023    1.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.0901   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -1.5113   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.9029    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.3533   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.8202   -2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.1056   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -2.3716    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -1.1400    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -1.5978   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.1984    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.0677   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.5056    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    1.7007    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.9164   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -0.9372   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -0.5792   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.0671    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.5386    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.2653    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.6861    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.1112   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.9668    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.0609   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -1.6228   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    1.2732   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    0.4674    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    1.8529    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.2664    0.8731 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  6
  6 27  1  0
  9 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
M  END


  Mrv1652304062014262D          

 16 15  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 C   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
10026.074910022.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.791110023.2754    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 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029131

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

> <INCHI_KEY>
XCTHZFGSVQBHBW-IUCAKERBSA-N

> <FORMULA>
C11H22N2O3

> <MOLECULAR_WEIGHT>
230.308

> <EXACT_MASS>
230.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.027627847753635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.2388153832970326

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.001364110692688

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066832123257972

> <JCHEM_PKA_STRONGEST_BASIC>
8.514482975442021

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
60.4639

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029131
     RDKit          3D
Valylleucine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4476   -1.4691    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.3200    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    0.8368    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.8106   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.1660   -0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225   -0.0023    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0751   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.0946   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.3873    0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2128    0.1023    1.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.0901   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -1.5113   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.9029    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.3533   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.8202   -2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.1056   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -2.3716    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -1.1400    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -1.5978   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.1984    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.0677   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.5056    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    1.7007    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.9164   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -0.9372   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -0.5792   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.0671    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.5386    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.2653    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.6861    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.1112   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.9668    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.0609   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -1.6228   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    1.2732   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    0.4674    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    1.8529    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.2664    0.8731 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  6
  6 27  1  0
  9 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  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    8715.3408709.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8714.0038710.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8715.3408707.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8716.6778710.114   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   15   16                                                  
CONECT   14    3   13                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029131
HETATM    1  C1  UNL     1      -4.448  -1.469   0.723  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.384  -0.320   0.675  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.271   0.837   0.178  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.395  -0.811  -0.311  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.170  -0.166  -0.666  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.022  -0.002   0.244  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.269   0.075  -0.322  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.377  -0.095  -1.556  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.438   0.387   0.508  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.213   0.102   1.919  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.708  -0.090  -0.031  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.032  -1.511  -0.129  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.864   0.903   0.141  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.317   1.353  -0.988  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.839   1.820  -2.017  1.00  0.00           O  
HETATM   16  O3  UNL     1      -1.978   2.106  -0.063  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.053  -2.372   1.157  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.285  -1.140   1.409  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.851  -1.598  -0.272  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.003  -0.198   1.654  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.998   1.068  -0.856  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.363   0.506   0.161  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.267   1.701   0.835  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.156  -1.916  -0.024  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.002  -0.937  -1.291  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.793  -0.579  -1.653  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.203   0.067   1.266  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.513   1.539   0.492  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.993  -0.265   2.428  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.505   0.686   2.328  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.483   0.111  -1.220  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.407  -1.967   0.832  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.186  -2.061  -0.543  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.877  -1.623  -0.856  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.242   1.273  -0.873  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.726   0.467   0.654  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.496   1.853   0.619  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.536   2.266   0.873  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   14   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   35   36   37
CONECT   14   15   15   16
CONECT   16   38
END

HMDB0029131
     RDKit          3D
Valylleucine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4476   -1.4691    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.3200    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    0.8368    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.8106   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.1660   -0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225   -0.0023    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0751   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.0946   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.3873    0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2128    0.1023    1.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.0901   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -1.5113   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.9029    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.3533   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.8202   -2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.1056   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -2.3716    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -1.1400    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -1.5978   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.1984    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.0677   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.5056    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    1.7007    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.9164   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -0.9372   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -0.5792   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.0671    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.5386    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.2653    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.6861    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.1112   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.9668    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.0609   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -1.6228   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    1.2732   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    0.4674    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    1.8529    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.2664    0.8731 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  6
  6 27  1  0
  9 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Val-L-leu	ChEBI
N-L-Valyl-L-leucine	ChEBI
Valyl-leucine	ChEBI
VL	ChEBI
L-Valyl-L-leucine	HMDB
N-Valylleucine	HMDB
V-L Dipeptide	HMDB
VL Dipeptide	HMDB
Val-leu	HMDB
Valine leucine dipeptide	HMDB
Valine-leucine dipeptide	HMDB
Valylleucine	ChEBI

Chemical Formula

C₁₁H₂₂N₂O₃

Average Molecular Weight

230.308

Monoisotopic Molecular Weight

230.163042576

IUPAC Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid

CAS Registry Number

3989-97-7

SMILES

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

InChI Identifier

InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:75013 )

Ontology

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	-1.24	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.65 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.46 m³·mol⁻¹	ChemAxon
Polarizability	25.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.104	30932474
DeepCCS	[M-H]-	160.746	30932474
DeepCCS	[M-2H]-	193.632	30932474
DeepCCS	[M+Na]+	169.197	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.19 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9393 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	168.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1321.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	351.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	708.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	340.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1064.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	301.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	331.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	85.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylleucine	CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	2809.9	Standard polar	33892256
Valylleucine	CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	1757.2	Standard non polar	33892256
Valylleucine	CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	1751.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylleucine,1TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O[Si](C)(C)C	1777.4	Semi standard non polar	33892256
Valylleucine,1TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O	1813.6	Semi standard non polar	33892256
Valylleucine,1TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1789.3	Semi standard non polar	33892256
Valylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	1855.5	Semi standard non polar	33892256
Valylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	1846.7	Standard non polar	33892256
Valylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1793.6	Semi standard non polar	33892256
Valylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1874.3	Standard non polar	33892256
Valylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1835.3	Semi standard non polar	33892256
Valylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1859.0	Standard non polar	33892256
Valylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1960.9	Semi standard non polar	33892256
Valylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1879.8	Standard non polar	33892256
Valylleucine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1856.9	Semi standard non polar	33892256
Valylleucine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1928.1	Standard non polar	33892256
Valylleucine,3TMS,isomer #2	CC(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)C	1972.3	Semi standard non polar	33892256
Valylleucine,3TMS,isomer #2	CC(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)C	1987.0	Standard non polar	33892256
Valylleucine,3TMS,isomer #3	CC(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)C	1983.0	Semi standard non polar	33892256
Valylleucine,3TMS,isomer #3	CC(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)C	2009.5	Standard non polar	33892256
Valylleucine,4TMS,isomer #1	CC(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)C	2049.0	Semi standard non polar	33892256
Valylleucine,4TMS,isomer #1	CC(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)C	2093.5	Standard non polar	33892256
Valylleucine,1TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2014.4	Semi standard non polar	33892256
Valylleucine,1TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	2040.3	Semi standard non polar	33892256
Valylleucine,1TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2005.5	Semi standard non polar	33892256
Valylleucine,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2282.3	Semi standard non polar	33892256
Valylleucine,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2234.1	Standard non polar	33892256
Valylleucine,2TBDMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2238.2	Semi standard non polar	33892256
Valylleucine,2TBDMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2277.3	Standard non polar	33892256
Valylleucine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2295.0	Semi standard non polar	33892256
Valylleucine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2228.8	Standard non polar	33892256
Valylleucine,2TBDMS,isomer #4	CC(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	2404.4	Semi standard non polar	33892256
Valylleucine,2TBDMS,isomer #4	CC(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	2257.0	Standard non polar	33892256
Valylleucine,3TBDMS,isomer #1	CC(C)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(C)C)[Si](C)(C)C(C)(C)C	2514.7	Semi standard non polar	33892256
Valylleucine,3TBDMS,isomer #1	CC(C)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(C)C)[Si](C)(C)C(C)(C)C	2488.5	Standard non polar	33892256
Valylleucine,3TBDMS,isomer #2	CC(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)C	2641.3	Semi standard non polar	33892256
Valylleucine,3TBDMS,isomer #2	CC(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)C	2518.2	Standard non polar	33892256
Valylleucine,3TBDMS,isomer #3	CC(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)C	2640.4	Semi standard non polar	33892256
Valylleucine,3TBDMS,isomer #3	CC(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)C	2535.6	Standard non polar	33892256
Valylleucine,4TBDMS,isomer #1	CC(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)C	2903.8	Semi standard non polar	33892256
Valylleucine,4TBDMS,isomer #1	CC(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)C	2800.2	Standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	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	27275383	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	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

FDB112133

KNApSAcK ID

Not Available

Chemspider ID

5361221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6993117

PDB ID

Not Available

ChEBI ID

75013

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

De Felice M, Guardiola J, Lamberti A, Iaccarino M: Escherichia coli K-12 mutants altered in the transport systems for oligo- and dipeptides. J Bacteriol. 1973 Nov;116(2):751-6. [PubMed:4126826 ]
Smulson ME, Rabinovitz M, Breitman TR: O-methylthreonine inhibition of growth and of threonine deaminase in Escherichia coli. J Bacteriol. 1967 Dec;94(6):1890-5. [PubMed:4294594 ]

Showing metabocard for Valylleucine (HMDB0029131)

MOL for HMDB0029131 (Valylleucine)

3D MOL for HMDB0029131 (Valylleucine)

3D SDF for HMDB0029131 (Valylleucine)

3D-SDF for HMDB0029131 (Valylleucine)

PDB for HMDB0029131 (Valylleucine)

3D PDB for HMDB0029131 (Valylleucine)

SMILES for HMDB0029131 (Valylleucine)

INCHI for HMDB0029131 (Valylleucine)

Structure for HMDB0029131 (Valylleucine)

3D Structure for HMDB0029131 (Valylleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized