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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:24 UTC

Update Date

2021-09-14 15:45:27 UTC

HMDB ID

HMDB0028766

Secondary Accession Numbers

HMDB28766

Metabolite Identification

Common Name

Aspartyl-Valine

Description

Aspartyl-Valine is a dipeptide composed of aspartate 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

HMDB0028766
     RDKit          3D
Aspartyl-Valine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5756   -1.6826    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.1730    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.4376    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2666   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.1670   -0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3006   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    1.3716    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.2916   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.6869   -1.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.7647    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.3361    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.8152    1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.3792   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.7250   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.4394   -1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.3014   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -2.0577    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -2.0710   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0358    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.1426    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.1251    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    0.2316    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    1.5213    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.2882   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.1257    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -1.1639   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.9967   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.4699   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.1561    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -1.4405    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -2.1671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    2.7859   -0.1174 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv1652304032018432D          

 16 15  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  4  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028766

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)

> <INCHI_KEY>
CPMKYMGGYUFOHS-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.637935537490712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-2.588983751091211

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8508751944853525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.03585470487434

> <JCHEM_PKA_STRONGEST_BASIC>
9.702293334840823

> <JCHEM_POLAR_SURFACE_AREA>
133.20999999999998

> <JCHEM_REFRACTIVITY>
53.34740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028766
     RDKit          3D
Aspartyl-Valine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5756   -1.6826    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.1730    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.4376    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2666   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.1670   -0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3006   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    1.3716    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.2916   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.6869   -1.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.7647    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.3361    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.8152    1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.3792   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.7250   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.4394   -1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.3014   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -2.0577    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -2.0710   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0358    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.1426    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.1251    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    0.2316    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    1.5213    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.2882   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.1257    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -1.1639   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.9967   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.4699   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.1561    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -1.4405    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -2.1671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    2.7859   -0.1174 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    3    8   10                                                  
CONECT    6    3   12   13                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5   11   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    5                                                            
CONECT   11    7    8                                                       
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028766
HETATM    1  C1  UNL     1      -2.576  -1.683   0.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.520  -0.173   0.359  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.068   0.438   1.634  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.787   0.267  -0.877  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.440  -0.167  -0.975  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.579   0.301  -0.397  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.513   1.372   0.469  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.931  -0.292  -0.624  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.851   0.687  -1.177  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.540  -0.765   0.687  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.874  -1.336   0.375  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.627  -1.815   1.273  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.378  -1.379  -0.925  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.965   1.725  -1.077  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.983   2.439  -1.365  1.00  0.00           O  
HETATM   16  O5  UNL     1      -3.213   2.301  -0.948  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.714  -2.058   1.037  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.438  -2.071  -0.589  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.547  -2.036   0.862  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.597   0.143   0.190  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.176  -0.125   2.006  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.866   0.232   2.413  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.954   1.521   1.616  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.331  -0.288  -1.725  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.191   2.126   0.306  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.854  -1.164  -1.295  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.594   0.997  -2.128  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.965   1.470  -0.495  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.741   0.156   1.306  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.889  -1.441   1.246  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.164  -2.167  -1.524  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.517   2.786  -0.117  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    6
CONECT    6    7    8
CONECT    7   25
CONECT    8    9   10   26
CONECT    9   27   28
CONECT   10   11   29   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0028766
     RDKit          3D
Aspartyl-Valine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5756   -1.6826    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.1730    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.4376    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2666   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.1670   -0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3006   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    1.3716    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.2916   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.6869   -1.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.7647    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.3361    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.8152    1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.3792   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.7250   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.4394   -1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.3014   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -2.0577    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -2.0710   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0358    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.1426    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.1251    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    0.2316    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    1.5213    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.2882   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.1257    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -1.1639   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.9967   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.4699   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.1561    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -1.4405    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -2.1671   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    2.7859   -0.1174 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-val	HMDB
Aspartate valine dipeptide	HMDB
Aspartate-valine dipeptide	HMDB
Aspartylvaline	HMDB
D-V Dipeptide	HMDB
DV Dipeptide	HMDB
L-Aspartyl-L-valine	HMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.2337

Monoisotopic Molecular Weight

232.105921632

IUPAC Name

2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid

Traditional Name

2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-3.24	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	-3	ALOGPS
logP	-2.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.35 m³·mol⁻¹	ChemAxon
Polarizability	22.64 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]+	153.878	31661259
DarkChem	[M-H]-	147.639	31661259
DeepCCS	[M+H]+	149.614	30932474
DeepCCS	[M-H]-	146.828	30932474
DeepCCS	[M-2H]-	182.456	30932474
DeepCCS	[M+Na]+	158.151	30932474
AllCCS	[M+H]+	151.9	32859911
AllCCS	[M+H-H2O]+	148.6	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Valine	CC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O	3128.4	Standard polar	33892256
Aspartyl-Valine	CC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O	1751.3	Standard non polar	33892256
Aspartyl-Valine	CC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O	2069.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Valine,1TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O)C(=O)O	2000.8	Semi standard non polar	33892256
Aspartyl-Valine,1TMS,isomer #2	CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2027.2	Semi standard non polar	33892256
Aspartyl-Valine,1TMS,isomer #3	CC(C)C(N=C(O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2005.9	Semi standard non polar	33892256
Aspartyl-Valine,1TMS,isomer #4	CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O	2073.1	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	1992.2	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	1979.7	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N[Si](C)(C)C)C(=O)O	2045.2	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #4	CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1983.7	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #5	CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2106.4	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #6	CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2088.6	Semi standard non polar	33892256
Aspartyl-Valine,2TMS,isomer #7	CC(C)C(N=C(O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2260.7	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1967.7	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2017.1	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2019.3	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #4	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2233.2	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #5	CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2050.3	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #6	CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2254.9	Semi standard non polar	33892256
Aspartyl-Valine,3TMS,isomer #7	CC(C)C(N=C(O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2254.2	Semi standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2015.1	Semi standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2045.7	Standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2208.4	Semi standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2126.3	Standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2206.8	Semi standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2119.0	Standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #4	CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2225.5	Semi standard non polar	33892256
Aspartyl-Valine,4TMS,isomer #4	CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2128.4	Standard non polar	33892256
Aspartyl-Valine,5TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2208.4	Semi standard non polar	33892256
Aspartyl-Valine,5TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2175.2	Standard non polar	33892256
Aspartyl-Valine,1TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O)C(=O)O	2238.3	Semi standard non polar	33892256
Aspartyl-Valine,1TBDMS,isomer #2	CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2237.0	Semi standard non polar	33892256
Aspartyl-Valine,1TBDMS,isomer #3	CC(C)C(N=C(O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2214.6	Semi standard non polar	33892256
Aspartyl-Valine,1TBDMS,isomer #4	CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2271.5	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2428.3	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2414.0	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2458.4	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #4	CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2406.6	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #5	CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2481.0	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #6	CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2479.3	Semi standard non polar	33892256
Aspartyl-Valine,2TBDMS,isomer #7	CC(C)C(N=C(O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2584.8	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2574.6	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2645.2	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2651.0	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #4	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2828.8	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #5	CC(C)C(N=C(O)C(CC(=O)O[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	2655.0	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #6	CC(C)C(N=C(O)C(CC(=O)O[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	2803.0	Semi standard non polar	33892256
Aspartyl-Valine,3TBDMS,isomer #7	CC(C)C(N=C(O)C(CC(=O)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	2809.3	Semi standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[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	2806.5	Semi standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[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	2689.5	Standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[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	3038.4	Semi standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[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	2753.1	Standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)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	3032.3	Semi standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)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	2761.4	Standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #4	CC(C)C(N=C(O)C(CC(=O)O[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	3009.7	Semi standard non polar	33892256
Aspartyl-Valine,4TBDMS,isomer #4	CC(C)C(N=C(O)C(CC(=O)O[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	2832.2	Standard non polar	33892256
Aspartyl-Valine,5TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[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	3270.3	Semi standard non polar	33892256
Aspartyl-Valine,5TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[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	2982.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9300000000-2d654158d6ff72f9e046	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Valine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9100000000-a2e2607734ab05b3775b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-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 - Aspartyl-Valine 10V, Positive-QTOF	splash10-014i-3690000000-4cecec628da30b39d2a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Positive-QTOF	splash10-00dr-9410000000-e2d44c8d37bdf455a5f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Positive-QTOF	splash10-006x-9000000000-243ca2de7d21b56900f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 10V, Negative-QTOF	splash10-001r-0690000000-77d53b6e3b3ce21d725f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Negative-QTOF	splash10-02ti-1930000000-02560d417320588f2cfd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Negative-QTOF	splash10-00xr-9700000000-f10353ea35567616f3db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 10V, Positive-QTOF	splash10-0159-1960000000-bf27de5721aa3216b5ae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Positive-QTOF	splash10-014i-4900000000-db113f12db51e1ea0e6f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Positive-QTOF	splash10-0600-9400000000-9768458a900afa5c7fe8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 10V, Negative-QTOF	splash10-03e9-0590000000-c9d16ea9c2d6f92a89c3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Negative-QTOF	splash10-044i-3900000000-dc3363d0d720e07b96cd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Negative-QTOF	splash10-0596-9300000000-d510a190470912720a09	2021-10-11	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

FDB098194

KNApSAcK ID

Not Available

Chemspider ID

4171248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4991131

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

Folefoc AT, Fromme BJ, Katz AA, Flanagan CA: South African mutations of the CCR5 coreceptor for HIV modify interaction with chemokines and HIV Envelope protein. J Acquir Immune Defic Syndr. 2010 Aug;54(4):352-9. doi: 10.1097/QAI.0b013e3181e0c7b2. [PubMed:20442662 ]

Showing metabocard for Aspartyl-Valine (HMDB0028766)

MOL for HMDB0028766 (Aspartyl-Valine)

3D MOL for HMDB0028766 (Aspartyl-Valine)

3D SDF for HMDB0028766 (Aspartyl-Valine)

3D-SDF for HMDB0028766 (Aspartyl-Valine)

PDB for HMDB0028766 (Aspartyl-Valine)

3D PDB for HMDB0028766 (Aspartyl-Valine)

SMILES for HMDB0028766 (Aspartyl-Valine)

INCHI for HMDB0028766 (Aspartyl-Valine)

Structure for HMDB0028766 (Aspartyl-Valine)

3D Structure for HMDB0028766 (Aspartyl-Valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra