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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:19 UTC

Update Date

2022-09-22 18:35:08 UTC

HMDB ID

HMDB0028744

Secondary Accession Numbers

HMDB28744

Metabolite Identification

Common Name

Asparaginyl-Valine

Description

Asparaginyl-Valine is a dipeptide composed of asparagine and valine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028744
     RDKit          3D
Asparaginyl-Valine
 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8514    0.9420   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.3035   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.5453    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.2212    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.0110   -0.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.9625   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -2.0184    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.7949   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.9292   -0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.4367   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.3571    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.3902    1.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.6436    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.8491    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    1.7770    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.9105    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.6839   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.4867   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.6788   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -1.1633   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.4561    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.0188    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -1.1520   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -1.1936    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.8644   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -0.7246   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -2.5768   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.4591   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    0.4450   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.3738   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.2304    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.3299    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.4839    3.2155 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 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
  5 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
M  END


  Mrv1652304062013282D          

 16 15  0  0  0  0            999 V2000
    6.0983    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    4.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028744

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(N)CC(N)=O)C(O)=O

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

> <INCHI_KEY>
KWBQPGIYEZKDEG-UHFFFAOYSA-N

> <FORMULA>
C9H17N3O4

> <MOLECULAR_WEIGHT>
231.249

> <EXACT_MASS>
231.121906047

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88839696892881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-3.941010445067737

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.487605414140639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6455494851830554

> <JCHEM_PKA_STRONGEST_BASIC>
7.346782392764441

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
54.647900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028744
     RDKit          3D
Asparaginyl-Valine
 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8514    0.9420   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.3035   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.5453    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.2212    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.0110   -0.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.9625   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -2.0184    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.7949   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.9292   -0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.4367   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.3571    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.3902    1.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.6436    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.8491    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    1.7770    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.9105    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.6839   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.4867   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.6788   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -1.1633   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.4561    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.0188    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -1.1520   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -1.1936    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.8644   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -0.7246   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -2.5768   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.4591   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    0.4450   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.3738   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.2304    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.3299    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.4839    3.2155 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 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
  5 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 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      11.383   8.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871   9.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.367  10.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.863   8.124   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351   8.415   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.343   7.251   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.847   5.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.830   7.542   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.326   8.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.822   6.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.302   5.504   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.806   8.124   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.367   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.879   6.377   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.359   5.504   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028744
HETATM    1  C1  UNL     1       2.851   0.942  -1.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.570  -0.303  -0.473  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.759  -0.545   0.426  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.341  -0.221   0.384  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.142   0.011  -0.388  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.889  -0.962  -0.366  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.781  -2.018   0.309  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.149  -0.795  -1.133  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.026  -1.929  -0.936  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.914   0.437  -0.711  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.277   0.357   0.748  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.992   1.390   1.367  1.00  0.00           N  
HETATM   13  O2  UNL     1      -2.944  -0.644   1.441  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.477   0.849   1.374  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.601   1.777   1.414  1.00  0.00           O  
HETATM   16  O4  UNL     1       2.529   0.911   2.292  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.398   0.684  -2.205  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.939   1.487  -1.574  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.477   1.679  -0.692  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.524  -1.163  -1.184  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.174   0.456   0.725  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.406  -1.019   1.357  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.542  -1.152  -0.084  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.247  -1.194   0.904  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.039   0.864  -0.943  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.958  -0.725  -2.224  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.970  -2.577  -1.725  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.711  -2.459  -0.072  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.883   0.445  -1.251  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.393   1.374  -0.901  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.521   1.230   2.245  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.985   2.330   0.929  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.377   0.484   3.215  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   14   24
CONECT    5    6   25
CONECT    6    7    7    8
CONECT    8    9   10   26
CONECT    9   27   28
CONECT   10   11   29   30
CONECT   11   12   13   13
CONECT   12   31   32
CONECT   14   15   15   16
CONECT   16   33
END

HMDB0028744
     RDKit          3D
Asparaginyl-Valine
 33 32  0  0  0  0  0  0  0  0999 V2000
    2.8514    0.9420   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.3035   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.5453    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.2212    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.0110   -0.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.9625   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -2.0184    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.7949   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.9292   -0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.4367   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.3571    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.3902    1.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.6436    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.8491    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    1.7770    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.9105    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.6839   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.4867   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.6788   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -1.1633   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.4561    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.0188    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -1.1520   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -1.1936    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.8644   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -0.7246   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -2.5768   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.4591   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    0.4450   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.3738   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    1.2304    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.3299    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.4839    3.2155 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 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
  5 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 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
Asn-val	HMDB
Asparagine valine dipeptide	HMDB
Asparagine-valine dipeptide	HMDB
Asparaginylvaline	HMDB
L-Asparaginyl-L-valine	HMDB
N-V Dipeptide	HMDB
NV Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylbutanoate	HMDB

Chemical Formula

C₉H₁₇N₃O₄

Average Molecular Weight

231.249

Monoisotopic Molecular Weight

231.121906047

IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-methylbutanoic acid

Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(N)CC(N)=O)C(O)=O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-3.94	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.9 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	7.35	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	22.89 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
DarkChem	[M+H]+	153.842	31661259
DarkChem	[M-H]-	147.566	31661259
DeepCCS	[M+H]+	150.339	30932474
DeepCCS	[M-H]-	147.772	30932474
DeepCCS	[M-2H]-	183.146	30932474
DeepCCS	[M+Na]+	158.848	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.5	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.6	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Valine	CC(C)C(NC(=O)C(N)CC(N)=O)C(O)=O	2867.5	Standard polar	33892256
Asparaginyl-Valine	CC(C)C(NC(=O)C(N)CC(N)=O)C(O)=O	1775.7	Standard non polar	33892256
Asparaginyl-Valine	CC(C)C(NC(=O)C(N)CC(N)=O)C(O)=O	2190.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Valine,1TMS,isomer #1	CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C	2074.6	Semi standard non polar	33892256
Asparaginyl-Valine,1TMS,isomer #2	CC(C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O	2136.0	Semi standard non polar	33892256
Asparaginyl-Valine,1TMS,isomer #3	CC(C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O	2184.8	Semi standard non polar	33892256
Asparaginyl-Valine,1TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2073.8	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #1	CC(C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2148.2	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #1	CC(C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2049.9	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #2	CC(C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2168.9	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #2	CC(C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2107.4	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2087.7	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2041.5	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #4	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2231.6	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #4	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2144.4	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2162.9	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2064.2	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #6	CC(C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2313.5	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #6	CC(C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2127.0	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2134.9	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2112.5	Standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #8	CC(C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2295.5	Semi standard non polar	33892256
Asparaginyl-Valine,2TMS,isomer #8	CC(C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2149.2	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #1	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2223.5	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #1	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2179.1	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #10	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2210.7	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #10	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2235.2	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2152.6	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2126.5	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #3	CC(C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2308.7	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #3	CC(C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2175.4	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2133.6	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2169.3	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #5	CC(C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2245.3	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #5	CC(C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2192.4	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2193.3	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2200.3	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #7	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2296.8	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #7	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2221.3	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2375.0	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2256.4	Standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #9	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2289.7	Semi standard non polar	33892256
Asparaginyl-Valine,3TMS,isomer #9	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2202.2	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2187.3	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2238.0	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #2	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2264.1	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #2	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2259.0	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2330.0	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2300.1	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2307.7	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2257.0	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #5	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2208.4	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #5	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2281.4	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2255.2	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2303.5	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.1	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2322.8	Standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2478.9	Semi standard non polar	33892256
Asparaginyl-Valine,4TMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2340.6	Standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2265.4	Semi standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2352.2	Standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2322.8	Semi standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2370.7	Standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2434.8	Semi standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2394.9	Standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2448.2	Semi standard non polar	33892256
Asparaginyl-Valine,5TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2431.8	Standard non polar	33892256
Asparaginyl-Valine,6TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2482.0	Semi standard non polar	33892256
Asparaginyl-Valine,6TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2493.7	Standard non polar	33892256
Asparaginyl-Valine,1TBDMS,isomer #1	CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2326.9	Semi standard non polar	33892256
Asparaginyl-Valine,1TBDMS,isomer #2	CC(C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2365.9	Semi standard non polar	33892256
Asparaginyl-Valine,1TBDMS,isomer #3	CC(C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2433.6	Semi standard non polar	33892256
Asparaginyl-Valine,1TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2330.5	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #1	CC(C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2583.3	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #1	CC(C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2437.3	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #2	CC(C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2593.3	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #2	CC(C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2480.1	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2548.6	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2415.7	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #4	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2684.9	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #4	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2498.6	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2619.2	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2430.8	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #6	CC(C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2720.6	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #6	CC(C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2493.5	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2607.8	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2472.9	Standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #8	CC(C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2711.7	Semi standard non polar	33892256
Asparaginyl-Valine,2TBDMS,isomer #8	CC(C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2524.8	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #1	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2850.2	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #1	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2691.5	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #10	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.6	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #10	CC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.7	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.0	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2663.3	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #3	CC(C)C(NC(=O)C(CC(N)=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	2944.0	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #3	CC(C)C(NC(=O)C(CC(N)=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	2696.9	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2800.5	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2703.6	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #5	CC(C)C(NC(=O)C(N)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	2899.4	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #5	CC(C)C(NC(=O)C(N)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	2731.0	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.1	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.1	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #7	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2976.3	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #7	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2748.2	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3011.7	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2750.0	Standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #9	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.3	Semi standard non polar	33892256
Asparaginyl-Valine,3TBDMS,isomer #9	CC(C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2699.5	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.1	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.5	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #2	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3149.2	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #2	CC(C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2948.4	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(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	3199.2	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(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	2956.5	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.5	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #4	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2931.4	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #5	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3089.1	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #5	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.2	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([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	3158.9	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([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	2960.8	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(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	3196.1	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(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	2957.9	Standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N([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)C(=O)O	3286.4	Semi standard non polar	33892256
Asparaginyl-Valine,4TBDMS,isomer #8	CC(C)C(NC(=O)C(CC(=O)N([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)C(=O)O	3005.4	Standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N([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	3336.8	Semi standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N([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	3186.6	Standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(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	3385.7	Semi standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(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	3187.9	Standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N([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)C(=O)O[Si](C)(C)C(C)(C)C	3480.5	Semi standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #3	CC(C)C(NC(=O)C(CC(=O)N([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)C(=O)O[Si](C)(C)C(C)(C)C	3216.8	Standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([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)[Si](C)(C)C(C)(C)C	3495.4	Semi standard non polar	33892256
Asparaginyl-Valine,5TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CC(=O)N([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)[Si](C)(C)C(C)(C)C	3230.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9300000000-9267720591f96d23eb0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Valine GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9110000000-48abcbfc41868f13b8ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Valine 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 - Asparaginyl-Valine 10V, Positive-QTOF	splash10-014r-3690000000-193c51bed5f80a1e35c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 20V, Positive-QTOF	splash10-00y0-9410000000-58a16351e59a46c84069	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 40V, Positive-QTOF	splash10-00dl-9000000000-755c90e9fbab05ea85e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 10V, Negative-QTOF	splash10-001r-0590000000-916e105fedfd81cc0e53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 20V, Negative-QTOF	splash10-029f-7940000000-60613e71012fec934422	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 40V, Negative-QTOF	splash10-0006-9300000000-df57c6c2c7639d76872c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 10V, Positive-QTOF	splash10-0159-1890000000-20f4624528c60dd7375a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 20V, Positive-QTOF	splash10-014r-3900000000-9cdb3293974b35e19087	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 40V, Positive-QTOF	splash10-06di-9400000000-d7c3608fcd7cfd516b15	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 10V, Negative-QTOF	splash10-001i-0090000000-cd4e0477068acfe0e96b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 20V, Negative-QTOF	splash10-014l-5900000000-39f438990bce790f21cd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Valine 40V, Negative-QTOF	splash10-0006-9100000000-5c8dbad7eb836c12891b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111800

KNApSAcK ID

Not Available

Chemspider ID

16568270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218188

PDB ID

Not Available

ChEBI ID

Not Available

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 Asparaginyl-Valine (HMDB0028744)

MOL for HMDB0028744 (Asparaginyl-Valine)

3D MOL for HMDB0028744 (Asparaginyl-Valine)

3D SDF for HMDB0028744 (Asparaginyl-Valine)

3D-SDF for HMDB0028744 (Asparaginyl-Valine)

PDB for HMDB0028744 (Asparaginyl-Valine)

3D PDB for HMDB0028744 (Asparaginyl-Valine)

SMILES for HMDB0028744 (Asparaginyl-Valine)

INCHI for HMDB0028744 (Asparaginyl-Valine)

Structure for HMDB0028744 (Asparaginyl-Valine)

3D Structure for HMDB0028744 (Asparaginyl-Valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra