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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:46 UTC

Update Date

2021-09-14 15:45:33 UTC

HMDB ID

HMDB0029122

Secondary Accession Numbers

HMDB29122

Metabolite Identification

Common Name

Valylasparagine

Description

Valylasparagine is a dipeptide composed of valine and asparagine. 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

HMDB0029122
     RDKit          3D
Valylasparagine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.2515    0.7439   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.3804    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.5766    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.8400    0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6432   -1.0549    1.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.8279   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.6537   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.0175    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.0306   -0.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7192   -0.0006   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.3600   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.4767    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.5865   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -2.3664   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -3.2485    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -2.6006   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.4879   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.2831   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.1563   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.1027    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.4445    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.3999    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.7384    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.6997   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.9907    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.2777    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.1667    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.8432   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.2092    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0570   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.3148    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    3.4431   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.2977   -0.5310 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
 11 13  2  0
  9 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  6
  5 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
M  END

  Mrv1652304062014242D          

 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
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
10026.791110023.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10026.074910022.0349    0.0000 O   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
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029122

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1

> <INCHI_KEY>
WITCOKQIPFWQQD-FSPLSTOPSA-N

> <FORMULA>
C9H17N3O4

> <MOLECULAR_WEIGHT>
231.252

> <EXACT_MASS>
231.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.675339433926585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-3.9408406395027398

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.284287794472899

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6423903685802053

> <JCHEM_PKA_STRONGEST_BASIC>
8.514394599137177

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
54.64790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029122
     RDKit          3D
Valylasparagine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.2515    0.7439   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.3804    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.5766    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.8400    0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6432   -1.0549    1.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.8279   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.6537   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.0175    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.0306   -0.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7192   -0.0006   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.3600   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.4767    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.5865   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -2.3664   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -3.2485    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -2.6006   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.4879   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.2831   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.1563   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.1027    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.4445    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.3999    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.7384    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.6997   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.9907    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.2777    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.1667    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.8432   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.2092    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0570   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.3148    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    3.4431   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.2977   -0.5310 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
 11 13  2  0
  9 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  6
  5 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  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  N   UNK     0    8716.6778710.114   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0    8715.3408707.798   0.000  0.00  0.00           O+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   15                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029122
HETATM    1  C1  UNL     1      -3.252   0.744  -1.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.831   0.380   0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.293   1.577   0.900  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.966  -0.840   0.243  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.643  -1.055   1.635  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.752  -0.828  -0.558  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.780  -0.654  -1.798  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.504  -1.018   0.063  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.779  -1.031  -0.623  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.719  -0.001  -0.081  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.176   1.360  -0.221  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.934   2.477   0.261  1.00  0.00           N  
HETATM   13  O2  UNL     1       1.073   1.587  -0.747  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.428  -2.366  -0.419  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.860  -3.249   0.258  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.660  -2.601  -0.990  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.537   1.488  -1.688  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.220   1.283  -1.171  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.336  -0.156  -1.882  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.787   0.103   0.700  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.932   2.444   0.596  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.480   1.400   1.986  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.236   1.738   0.710  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.596  -1.700  -0.098  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.256  -1.991   1.839  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.063  -0.278   1.998  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.575  -1.167   1.115  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.577  -0.843  -1.684  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.995  -0.209   0.984  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.691  -0.057  -0.635  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.707   2.315   0.947  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.756   3.443  -0.036  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.526  -2.298  -0.531  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5    6   24
CONECT    5   25   26
CONECT    6    7    7    8
CONECT    8    9   27
CONECT    9   10   14   28
CONECT   10   11   29   30
CONECT   11   12   13   13
CONECT   12   31   32
CONECT   14   15   15   16
CONECT   16   33
END

HMDB0029122
     RDKit          3D
Valylasparagine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.2515    0.7439   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.3804    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.5766    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.8400    0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6432   -1.0549    1.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.8279   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.6537   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.0175    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.0306   -0.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7192   -0.0006   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.3600   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.4767    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.5865   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -2.3664   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -3.2485    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -2.6006   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.4879   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.2831   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.1563   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.1027    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.4445    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.3999    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.7384    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.6997   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.9907    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.2777    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.1667    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.8432   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.2092    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0570   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.3148    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    3.4431   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.2977   -0.5310 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
 11 13  2  0
  9 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  6
  5 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Val-L-asn	ChEBI
V-N	ChEBI
VN	ChEBI
L-Valyl-L-asparagine	HMDB
N2-L-Valyl-L-asparagine	HMDB
N2-Valylasparagine	HMDB
V-N Dipeptide	HMDB
VN Dipeptide	HMDB
Val-asn	HMDB
Valine asparagine dipeptide	HMDB
Valine-asparagine dipeptide	HMDB
Valyl-asparagine	HMDB
Valylasparagine	ChEBI

Chemical Formula

C₉H₁₇N₃O₄

Average Molecular Weight

231.252

Monoisotopic Molecular Weight

231.121906039

IUPAC Name

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

Traditional Name

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

CAS Registry Number

66170-00-1

SMILES

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

InChI Identifier

InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1

InChI Key

WITCOKQIPFWQQD-FSPLSTOPSA-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
Asparagine 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
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Primary carboxylic acid amide
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
Organonitrogen compound
Organooxygen compound
Primary amine
Organopnictogen compound
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73698 )

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	-3.94	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.77 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	54.65 m³·mol⁻¹	ChemAxon
Polarizability	22.68 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]+	157.417	30932474
DeepCCS	[M-H]-	155.052	30932474
DeepCCS	[M-2H]-	187.964	30932474
DeepCCS	[M+Na]+	163.503	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylasparagine	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	2905.7	Standard polar	33892256
Valylasparagine	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	1915.9	Standard non polar	33892256
Valylasparagine	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	2157.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylasparagine,1TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2079.7	Semi standard non polar	33892256
Valylasparagine,1TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2113.0	Semi standard non polar	33892256
Valylasparagine,1TMS,isomer #3	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2155.2	Semi standard non polar	33892256
Valylasparagine,1TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2100.1	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2137.5	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2072.1	Standard non polar	33892256
Valylasparagine,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2147.7	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2126.8	Standard non polar	33892256
Valylasparagine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2099.3	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2075.0	Standard non polar	33892256
Valylasparagine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2196.1	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2193.5	Standard non polar	33892256
Valylasparagine,2TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2256.3	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2142.0	Standard non polar	33892256
Valylasparagine,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2145.1	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2074.0	Standard non polar	33892256
Valylasparagine,2TMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2138.4	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2190.9	Standard non polar	33892256
Valylasparagine,2TMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2288.5	Semi standard non polar	33892256
Valylasparagine,2TMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2182.2	Standard non polar	33892256
Valylasparagine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2230.8	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2188.5	Standard non polar	33892256
Valylasparagine,3TMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2216.5	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2301.3	Standard non polar	33892256
Valylasparagine,3TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2266.3	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2198.8	Standard non polar	33892256
Valylasparagine,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2154.8	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2111.0	Standard non polar	33892256
Valylasparagine,3TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2142.9	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2247.5	Standard non polar	33892256
Valylasparagine,3TMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2252.3	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2223.8	Standard non polar	33892256
Valylasparagine,3TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2295.6	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2286.3	Standard non polar	33892256
Valylasparagine,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2173.7	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2229.3	Standard non polar	33892256
Valylasparagine,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2289.5	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2243.4	Standard non polar	33892256
Valylasparagine,3TMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2273.5	Semi standard non polar	33892256
Valylasparagine,3TMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2224.8	Standard non polar	33892256
Valylasparagine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2290.2	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.8	Standard non polar	33892256
Valylasparagine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2184.1	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2241.1	Standard non polar	33892256
Valylasparagine,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2279.8	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2269.1	Standard non polar	33892256
Valylasparagine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2318.2	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2277.3	Standard non polar	33892256
Valylasparagine,4TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2231.3	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2360.5	Standard non polar	33892256
Valylasparagine,4TMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2296.9	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.0	Standard non polar	33892256
Valylasparagine,4TMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2423.7	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2361.2	Standard non polar	33892256
Valylasparagine,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2249.4	Semi standard non polar	33892256
Valylasparagine,4TMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2311.2	Standard non polar	33892256
Valylasparagine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2340.8	Semi standard non polar	33892256
Valylasparagine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2382.9	Standard non polar	33892256
Valylasparagine,5TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2431.0	Semi standard non polar	33892256
Valylasparagine,5TMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2400.4	Standard non polar	33892256
Valylasparagine,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2268.3	Semi standard non polar	33892256
Valylasparagine,5TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.3	Standard non polar	33892256
Valylasparagine,5TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2447.8	Semi standard non polar	33892256
Valylasparagine,5TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2455.3	Standard non polar	33892256
Valylasparagine,6TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N([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	2517.4	Semi standard non polar	33892256
Valylasparagine,6TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N([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	2492.7	Standard non polar	33892256
Valylasparagine,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2326.7	Semi standard non polar	33892256
Valylasparagine,1TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2346.8	Semi standard non polar	33892256
Valylasparagine,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2401.3	Semi standard non polar	33892256
Valylasparagine,1TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2355.7	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2566.3	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2466.0	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2601.5	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2499.8	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2559.9	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.8	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2637.7	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2529.6	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2701.4	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2496.0	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2599.8	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2455.1	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2610.7	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #7	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2551.5	Standard non polar	33892256
Valylasparagine,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2720.1	Semi standard non polar	33892256
Valylasparagine,2TBDMS,isomer #8	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2554.9	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2849.6	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2703.3	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2890.0	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #10	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2831.6	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)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	2940.3	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)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	2720.8	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2809.6	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2673.5	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2786.0	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2789.1	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2906.9	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2783.6	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[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	3004.7	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[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	2767.3	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2845.0	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2711.8	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2966.6	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2769.2	Standard non polar	33892256
Valylasparagine,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)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	2946.1	Semi standard non polar	33892256
Valylasparagine,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)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	2736.4	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[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	3210.5	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N[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	2953.5	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3020.0	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.1	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3147.3	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2948.2	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)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	3172.9	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(N)=O)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	2961.2	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.9	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.4	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[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	3187.6	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[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	2988.4	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([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	3310.8	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([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	3011.2	Standard non polar	33892256
Valylasparagine,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3144.9	Semi standard non polar	33892256
Valylasparagine,4TBDMS,isomer #8	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2961.4	Standard non polar	33892256
Valylasparagine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[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	3383.6	Semi standard non polar	33892256
Valylasparagine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N[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	3192.1	Standard non polar	33892256
Valylasparagine,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.7	Semi standard non polar	33892256
Valylasparagine,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3202.9	Standard non polar	33892256
Valylasparagine,5TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.6	Semi standard non polar	33892256
Valylasparagine,5TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3170.9	Standard non polar	33892256
Valylasparagine,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.3	Semi standard non polar	33892256
Valylasparagine,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3243.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylasparagine 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 - Valylasparagine 10V, Positive-QTOF	splash10-001i-0290000000-27d9e3226a26dee5db6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylasparagine 20V, Positive-QTOF	splash10-014i-2900000000-176eca0919851955e132	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylasparagine 40V, Positive-QTOF	splash10-05fr-9000000000-468f95b7628409e985ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylasparagine 10V, Negative-QTOF	splash10-03e9-0790000000-6be8320b3c0dadc2bb31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylasparagine 20V, Negative-QTOF	splash10-03ei-5900000000-87f4e55b771cdf192193	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylasparagine 40V, Negative-QTOF	splash10-0006-9100000000-0102e31a7c3c33b20eb0	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)	2021-09-25	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112124

KNApSAcK ID

Not Available

Chemspider ID

5383157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7020200

PDB ID

Not Available

ChEBI ID

73698

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

Not Available

Showing metabocard for Valylasparagine (HMDB0029122)

MOL for HMDB0029122 (Valylasparagine)

3D MOL for HMDB0029122 (Valylasparagine)

3D SDF for HMDB0029122 (Valylasparagine)

3D-SDF for HMDB0029122 (Valylasparagine)

PDB for HMDB0029122 (Valylasparagine)

3D PDB for HMDB0029122 (Valylasparagine)

SMILES for HMDB0029122 (Valylasparagine)

INCHI for HMDB0029122 (Valylasparagine)

Structure for HMDB0029122 (Valylasparagine)

3D Structure for HMDB0029122 (Valylasparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra