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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:51 UTC

Update Date

2022-09-22 18:34:56 UTC

HMDB ID

HMDB0029140

Secondary Accession Numbers

HMDB29140

Metabolite Identification

Common Name

Valylvaline

Description

Valylvaline, also known as H-L-val-L-val-OH or V-V, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Valylvaline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make valylvaline a potential biomarker for the consumption of these foods. Valylvaline is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Valylvaline.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029140
     RDKit          3D
Valylvaline
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.2486    0.8621   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.4372    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.7240    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.0649   -0.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6950    1.0078   -1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.6468   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -1.5939    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.1434   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -0.6538    0.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841   -1.2709   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.2947   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -1.8301   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.3577    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.6044    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -0.3012    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.7836    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.1863   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.9036   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    1.2507    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -1.6542    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.5912    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.8051    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.8920   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7034   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    1.7916   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6414   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.4874    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -2.8417   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.6219    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.4313    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.9233   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    1.5592   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.2249    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.3783    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.1165    0.9239 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  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END


  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 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
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>
HMDB0029140

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

> <INCHI_KEY>
KRNYOVHEKOBTEF-YUMQZZPRSA-N

> <FORMULA>
C10H20N2O3

> <MOLECULAR_WEIGHT>
216.281

> <EXACT_MASS>
216.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.38286543504359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.6052754134400802

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864860349641681

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.013456029204515

> <JCHEM_PKA_STRONGEST_BASIC>
8.514467392915401

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
55.7859

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029140
     RDKit          3D
Valylvaline
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.2486    0.8621   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.4372    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.7240    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.0649   -0.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6950    1.0078   -1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.6468   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -1.5939    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.1434   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -0.6538    0.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841   -1.2709   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.2947   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -1.8301   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.3577    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.6044    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -0.3012    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.7836    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.1863   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.9036   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    1.2507    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -1.6542    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.5912    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.8051    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.8920   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7034   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    1.7916   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6414   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.4874    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -2.8417   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.6219    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.4313    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.9233   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    1.5592   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.2249    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.3783    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.1165    0.9239 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  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  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    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

COMPND    HMDB0029140
HETATM    1  C1  UNL     1       4.249   0.862  -0.467  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.004   0.437   0.307  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.417  -0.724   1.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.991  -0.065  -0.706  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.695   1.008  -1.613  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.803  -0.647  -0.076  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.966  -1.594   0.734  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.483  -0.143  -0.384  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.705  -0.654   0.187  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.584  -1.271  -0.821  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.210  -1.295  -2.019  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.811  -1.830  -0.512  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.406   0.358   1.054  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.796   1.604   0.341  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.645  -0.301   1.618  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.098   0.784   0.223  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.325   0.186  -1.339  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.119   1.904  -0.822  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.621   1.251   0.926  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.303  -1.654   0.581  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.487  -0.591   1.453  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.776  -0.805   2.084  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.502  -0.892  -1.270  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.040   0.703  -2.357  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.273   1.792  -1.045  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.558   0.641  -1.062  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.393  -1.487   0.883  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.834  -2.842  -0.312  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.712   0.622   1.874  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.820   2.431   1.103  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.055   1.923  -0.424  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.836   1.559  -0.068  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.865   0.225   2.579  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.460  -1.378   1.796  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.494  -0.117   0.924  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   34   35
END

HMDB0029140
     RDKit          3D
Valylvaline
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.2486    0.8621   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.4372    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.7240    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.0649   -0.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6950    1.0078   -1.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.6468   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -1.5939    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.1434   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -0.6538    0.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841   -1.2709   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.2947   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -1.8301   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.3577    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.6044    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -0.3012    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.7836    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.1863   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.9036   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    1.2507    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -1.6542    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.5912    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.8051    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.8920   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7034   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    1.7916   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6414   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.4874    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -2.8417   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.6219    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.4313    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.9233   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    1.5592   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.2249    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.3783    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.1165    0.9239 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  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-L-Val-L-val-OH	ChEBI
H-Val-val-OH	ChEBI
L-Val-L-val	ChEBI
V-V	ChEBI
L-Valyl-L-valine	HMDB
V-V Dipeptide	HMDB
Val-val	HMDB
Valine valine dipeptide	HMDB
Valine-valine dipeptide	HMDB
VV Dipeptide	HMDB
Di-valine	HMDB
N-L-Valyl-L-valine	HMDB
N-Valylvaline	HMDB
Valyl-valine	HMDB
Valylvaline	ChEBI

Chemical Formula

C₁₀H₂₀N₂O₃

Average Molecular Weight

216.281

Monoisotopic Molecular Weight

216.147392512

IUPAC Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid

CAS Registry Number

3918-94-3

SMILES

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

InChI Identifier

InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

InChI Key

KRNYOVHEKOBTEF-YUMQZZPRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73704 )

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	-1.61	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	22.3 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	4.01	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	5	ChemAxon
Refractivity	55.79 m³·mol⁻¹	ChemAxon
Polarizability	23.38 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]+	157.521	30932474
DeepCCS	[M-H]-	155.125	30932474
DeepCCS	[M-2H]-	188.009	30932474
DeepCCS	[M+Na]+	163.485	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylvaline	CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	2648.5	Standard polar	33892256
Valylvaline	CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	1653.6	Standard non polar	33892256
Valylvaline	CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	1663.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylvaline,1TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)C	1728.1	Semi standard non polar	33892256
Valylvaline,1TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O	1749.0	Semi standard non polar	33892256
Valylvaline,1TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@H](C(=O)O)C(C)C)[Si](C)(C)C	1699.7	Semi standard non polar	33892256
Valylvaline,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)C	1804.6	Semi standard non polar	33892256
Valylvaline,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)C(C)C	1759.8	Standard non polar	33892256
Valylvaline,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1713.6	Semi standard non polar	33892256
Valylvaline,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1796.1	Standard non polar	33892256
Valylvaline,2TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)C(C)C)[Si](C)(C)C	1755.4	Semi standard non polar	33892256
Valylvaline,2TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)C(C)C)[Si](C)(C)C	1770.4	Standard non polar	33892256
Valylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1914.8	Semi standard non polar	33892256
Valylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1795.6	Standard non polar	33892256
Valylvaline,3TMS,isomer #1	CC(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	1913.6	Semi standard non polar	33892256
Valylvaline,3TMS,isomer #1	CC(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	1887.4	Standard non polar	33892256
Valylvaline,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1781.6	Semi standard non polar	33892256
Valylvaline,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1844.9	Standard non polar	33892256
Valylvaline,3TMS,isomer #3	CC(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	1909.4	Semi standard non polar	33892256
Valylvaline,3TMS,isomer #3	CC(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	1916.3	Standard non polar	33892256
Valylvaline,4TMS,isomer #1	CC(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	1983.7	Semi standard non polar	33892256
Valylvaline,4TMS,isomer #1	CC(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	1998.9	Standard non polar	33892256
Valylvaline,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	1955.1	Semi standard non polar	33892256
Valylvaline,1TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	1972.3	Semi standard non polar	33892256
Valylvaline,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@H](C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	1914.9	Semi standard non polar	33892256
Valylvaline,2TBDMS,isomer #1	CC(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)C	2216.3	Semi standard non polar	33892256
Valylvaline,2TBDMS,isomer #1	CC(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)C	2157.2	Standard non polar	33892256
Valylvaline,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2152.6	Semi standard non polar	33892256
Valylvaline,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2201.3	Standard non polar	33892256
Valylvaline,2TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2204.2	Semi standard non polar	33892256
Valylvaline,2TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2141.8	Standard non polar	33892256
Valylvaline,2TBDMS,isomer #4	CC(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	2336.7	Semi standard non polar	33892256
Valylvaline,2TBDMS,isomer #4	CC(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	2166.5	Standard non polar	33892256
Valylvaline,3TBDMS,isomer #1	CC(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	2568.4	Semi standard non polar	33892256
Valylvaline,3TBDMS,isomer #1	CC(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	2434.1	Standard non polar	33892256
Valylvaline,3TBDMS,isomer #2	CC(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)C)[Si](C)(C)C(C)(C)C	2434.1	Semi standard non polar	33892256
Valylvaline,3TBDMS,isomer #2	CC(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)C)[Si](C)(C)C(C)(C)C	2399.1	Standard non polar	33892256
Valylvaline,3TBDMS,isomer #3	CC(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	2566.3	Semi standard non polar	33892256
Valylvaline,3TBDMS,isomer #3	CC(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	2454.1	Standard non polar	33892256
Valylvaline,4TBDMS,isomer #1	CC(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	2829.1	Semi standard non polar	33892256
Valylvaline,4TBDMS,isomer #1	CC(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	2698.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylvaline 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 - Valylvaline 10V, Positive-QTOF	splash10-014i-3490000000-ba3c7b790904d5a2b126	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylvaline 20V, Positive-QTOF	splash10-0fk9-9500000000-9a8d3974fc6b9e9f0a65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylvaline 40V, Positive-QTOF	splash10-0ab9-9000000000-b990a9717c8bf989a471	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylvaline 10V, Negative-QTOF	splash10-014i-0190000000-40b068dba9854168bb96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylvaline 20V, Negative-QTOF	splash10-014i-3900000000-4948906383ed6b1d9eab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylvaline 40V, Negative-QTOF	splash10-0006-9100000000-4c81a7c8957e89d57992	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

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	25037050	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	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

FDB112141

KNApSAcK ID

Not Available

Chemspider ID

96710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107475

PDB ID

Not Available

ChEBI ID

73704

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

Nath M, Pokharia S, Eng G, Song X, Kumar A: New triorganotin (IV) derivatives of dipeptides as models for metal-protein interactions: synthesis, structural characterization and biological studies. Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jan;63(1):66-75. Epub 2005 Jun 9. [PubMed:15950528 ]
Takahashi N, Sato T: Preferential utilization of dipeptides by Porphyromonas gingivalis. J Dent Res. 2001 May;80(5):1425-9. [PubMed:11437213 ]
Yang S, Jia C, Zhu H, Han S: CYP1A1 Ile462Val polymorphism and cervical cancer: evidence from a meta-analysis. Tumour Biol. 2012 Dec;33(6):2265-72. doi: 10.1007/s13277-012-0488-y. Epub 2012 Sep 5. [PubMed:22948778 ]
Marco-Pallares J, Nager W, Kramer UM, Cunillera T, Camara E, Cucurell D, Schule R, Schols L, Rodriguez-Fornells A, Munte TF: Neurophysiological markers of novelty processing are modulated by COMT and DRD4 genotypes. Neuroimage. 2010 Nov 15;53(3):962-9. doi: 10.1016/j.neuroimage.2010.02.012. Epub 2010 Feb 12. [PubMed:20156565 ]
Kawashiro K, Ishizaki H, Sugiyama S, Hayashi H: Esterification of N-benzyloxycarbonyldipeptides in ethanol-water with immobilized papain. Biotechnol Bioeng. 1993 Jul;42(3):309-14. [PubMed:18613014 ]
Qian QJ, Yang L, Wang YF, Zhang HB, Guan LL, Chen Y, Ji N, Liu L, Faraone SV: Gene-gene interaction between COMT and MAOA potentially predicts the intelligence of attention-deficit hyperactivity disorder boys in China. Behav Genet. 2010 May;40(3):357-65. doi: 10.1007/s10519-009-9314-8. Epub 2009 Nov 26. [PubMed:19941049 ]
Pakhomova SA, Korovaitseva GI, Monchakovskaia MIu, Vil'ianov VB, Frolova LP, Kasparov SV, Kolesnichenko EV, Golimbet VE: [Molecular-genetic study of early-onset schizophrenia]. Zh Nevrol Psikhiatr Im S S Korsakova. 2010;110(2):66-9. [PubMed:20436453 ]
Kulikova MA, Maluchenko NV, Timofeeva MA, Shlepzova VA, Schegolkova JV, Sysoeva OV, Ivanitsky AM, Tonevitsky AG: Effect of functional catechol-O-methyltransferase Val158Met polymorphism on physical aggression. Bull Exp Biol Med. 2008 Jan;145(1):62-4. [PubMed:19024004 ]
Rowe JB, Hughes L, Williams-Gray CH, Bishop S, Fallon S, Barker RA, Owen AM: The val158met COMT polymorphism's effect on atrophy in healthy aging and Parkinson's disease. Neurobiol Aging. 2010 Jun;31(6):1064-8. doi: 10.1016/j.neurobiolaging.2008.07.009. Epub 2008 Aug 27. [PubMed:18755526 ]
Kogiso M, Okada Y, Yase K, Shimizu T: Metal-complexed nanofiber formation in water from dicarboxylic valylvaline bolaamphiphiles. J Colloid Interface Sci. 2004 May 15;273(2):394-9. [PubMed:15082373 ]
Golimbet VE, Brusov OS, Factor MI, Zlobina GP, Lezheiko TV, Lavrushina OM, Petrova EA, Savina MA, Skvortsova VI: [Interaction effect of serotonin transporter gene and brain-derived neurotrophic factor on the platelet serotonin content in stroke patients]. Zh Nevrol Psikhiatr Im S S Korsakova. 2010;110(4 Suppl 2):42-5. [PubMed:20738025 ]
Nieder M, Hager L: Conversion of alpha-amino acids and peptides to nitriles and aldehydes by bromoperoxidase. Arch Biochem Biophys. 1985 Jul;240(1):121-7. [PubMed:4015093 ]
Whalley HC, Baig BJ, Hall J, Job DE, McIntosh AM, Cunningham-Owens DG, Johnstone EC, Lawrie SM: Effects of the BDNF val66met polymorphism on prefrontal brain function in a population at high genetic risk of schizophrenia. Am J Med Genet B Neuropsychiatr Genet. 2010 Dec 5;153B(8):1474-82. doi: 10.1002/ajmg.b.31128. Epub 2010 Oct 18. [PubMed:20957650 ]
Kibitov AO, Voskoboeva EIu, Brodianskii VM, Chuprova NA, Smirnova EV: [Association study of the Val158Met polymorphism of the catechol-O-methyltransferase gene and alcoholism and heroin dependence: the role of a family history]. Zh Nevrol Psikhiatr Im S S Korsakova. 2010;110(4):84-8. [PubMed:20517217 ]
Golimbet VE, Panteleeva GP, Bologov PV, Korovaitseva GI, Abramova LI: [Molecular-genetic approach to the clinical and nosologic differentiation of schizoaffective disorder]. Zh Nevrol Psikhiatr Im S S Korsakova. 2010;110(10):48-52. [PubMed:21183914 ]
Kogiso M, Okada Y, Hanada T, Yase K, Shimizu T: Self-assembled peptide fibers from valylvaline bola-amphiphiles by a parallel beta-sheet network. Biochim Biophys Acta. 2000 Jul 26;1475(3):346-52. [PubMed:10913835 ]

Showing metabocard for Valylvaline (HMDB0029140)

MOL for HMDB0029140 (Valylvaline)

3D MOL for HMDB0029140 (Valylvaline)

3D SDF for HMDB0029140 (Valylvaline)

3D-SDF for HMDB0029140 (Valylvaline)

PDB for HMDB0029140 (Valylvaline)

3D PDB for HMDB0029140 (Valylvaline)

SMILES for HMDB0029140 (Valylvaline)

INCHI for HMDB0029140 (Valylvaline)

Structure for HMDB0029140 (Valylvaline)

3D Structure for HMDB0029140 (Valylvaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra