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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:04 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028942

Secondary Accession Numbers

HMDB28942

Metabolite Identification

Common Name

Leucyl-Valine

Description

Leucyl-Valine is a dipeptide composed of leucine 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

HMDB0253023
     RDKit          3D
H-Leu-val-OH
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.3980    0.4205   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.7990    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.0729   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.6474   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.5132    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.7250   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.4111   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.0565   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    0.8003    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6588   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.0415   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    3.0351   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    2.4217   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.2269    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.4536   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.5864    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.2117   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.9213   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    1.1651    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.9426    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -2.4948    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.8128   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.9492   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -1.6177   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.5900   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.3981    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    2.2102   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    2.3888    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    1.1919    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.2706   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    2.7530    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.2444    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.1977   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.9186    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.4486   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -2.1948    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -2.1198   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.5504    1.2728 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

  Mrv1652304062013572D          

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    4.3519    0.0000 C   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  1  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>
HMDB0028942

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MDSUKZSLOATHMH-UHFFFAOYSA-N

> <FORMULA>
C11H22N2O3

> <MOLECULAR_WEIGHT>
230.304

> <EXACT_MASS>
230.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37477334986663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-4-methylpentanamido)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.2384848914298534

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.920696512427313

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063270669063621

> <JCHEM_PKA_STRONGEST_BASIC>
8.432605892357152

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
60.46390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leu-val

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253023
     RDKit          3D
H-Leu-val-OH
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.3980    0.4205   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.7990    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.0729   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.6474   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.5132    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.7250   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.4111   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.0565   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    0.8003    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6588   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.0415   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    3.0351   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    2.4217   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.2269    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.4536   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.5864    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.2117   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.9213   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    1.1651    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.9426    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -2.4948    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.8128   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.9492   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -1.6177   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.5900   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.3981    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    2.2102   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    2.3888    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    1.1919    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.2706   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    2.7530    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.2444    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.1977   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.9186    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.4486   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -2.1948    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -2.1198   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.5504    1.2728 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      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  C   UNK     0       1.302   5.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.806   8.124   0.000  0.00  0.00           C+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    HMDB0028942
HETATM    1  C1  UNL     1      -4.282   1.422   0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.494   0.435  -0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.325  -0.825  -0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.135   0.184   0.254  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.356  -0.768  -0.611  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.077  -2.014  -0.680  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.002  -1.028  -0.065  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.322  -2.202   0.241  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.960  -0.006   0.128  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.268  -0.281   0.658  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.528   0.440   1.927  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.621   1.174   2.372  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.727   0.314   2.604  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.284   0.128  -0.403  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.656  -0.175   0.186  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.132   1.565  -0.793  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.724   0.862   1.355  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.567   2.196   0.833  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.087   1.905  -0.052  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.429   0.903  -1.346  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.410  -0.536  -0.540  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.137  -1.548   0.287  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.146  -1.327  -1.487  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.253  -0.327   1.240  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.588   1.134   0.428  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.286  -0.382  -1.672  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.708  -2.620   0.100  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.915  -2.532  -1.570  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.711   0.968  -0.119  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.328  -1.370   0.853  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.728  -0.324   3.407  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.195  -0.484  -1.309  1.00  0.00           H  
HETATM   33  H17 UNL     1       5.014   0.739   0.701  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.385  -0.430  -0.625  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.640  -1.002   0.902  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.150   1.921  -1.116  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.832   2.165   0.101  1.00  0.00           H  
HETATM   38  H22 UNL     1       2.437   1.725  -1.629  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6    7   26
CONECT    6   27   28
CONECT    7    8    8    9
CONECT    9   10   29
CONECT   10   11   14   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33   34   35
CONECT   16   36   37   38
END

HMDB0253023
     RDKit          3D
H-Leu-val-OH
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.3980    0.4205   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.7990    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.0729   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.6474   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.5132    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.7250   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.4111   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.0565   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    0.8003    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6588   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.0415   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    3.0351   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    2.4217   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.2269    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.4536   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.5864    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.2117   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.9213   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    1.1651    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.9426    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -2.4948    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.8128   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.9492   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -1.6177   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.5900   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.3981    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    2.2102   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    2.3888    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    1.1919    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.2706   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    2.7530    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.2444    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.1977   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.9186    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.4486   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -2.1948    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -2.1198   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.5504    1.2728 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Leucyl-L-valine	HMDB
L-V Dipeptide	HMDB
Leu-val	HMDB
Leucine valine dipeptide	HMDB
Leucine-valine dipeptide	HMDB
Leucylvaline	HMDB
LV Dipeptide	HMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-methylbutanoate	HMDB

Chemical Formula

C₁₁H₂₂N₂O₃

Average Molecular Weight

230.304

Monoisotopic Molecular Weight

230.16304258

IUPAC Name

2-(2-amino-4-methylpentanamido)-3-methylbutanoic acid

Traditional Name

leu-val

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

MDSUKZSLOATHMH-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
Leucine 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
Fatty acid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
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

Feces (PMID: 26505825)

Source

Endogenous

Endogenous (HMDB: HMDB0028942)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-1.24	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.43 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.46 m³·mol⁻¹	ChemAxon
Polarizability	25.37 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]+	154.74	31661259
DarkChem	[M-H]-	151.125	31661259
DeepCCS	[M+H]+	159.0	30932474
DeepCCS	[M-H]-	156.195	30932474
DeepCCS	[M-2H]-	191.843	30932474
DeepCCS	[M+Na]+	167.618	30932474
AllCCS	[M+H]+	154.6	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	157.6	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	156.5	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Valine	CC(C)CC(N)C(=O)NC(C(C)C)C(O)=O	2672.7	Standard polar	33892256
Leucyl-Valine	CC(C)CC(N)C(=O)NC(C(C)C)C(O)=O	1670.4	Standard non polar	33892256
Leucyl-Valine	CC(C)CC(N)C(=O)NC(C(C)C)C(O)=O	1735.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Valine,1TMS,isomer #1	CC(C)CC(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	1780.7	Semi standard non polar	33892256
Leucyl-Valine,1TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)C	1819.4	Semi standard non polar	33892256
Leucyl-Valine,1TMS,isomer #3	CC(C)CC(N)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	1787.0	Semi standard non polar	33892256
Leucyl-Valine,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	1845.8	Semi standard non polar	33892256
Leucyl-Valine,2TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	1831.4	Standard non polar	33892256
Leucyl-Valine,2TMS,isomer #2	CC(C)CC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1805.6	Semi standard non polar	33892256
Leucyl-Valine,2TMS,isomer #2	CC(C)CC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1859.6	Standard non polar	33892256
Leucyl-Valine,2TMS,isomer #3	CC(C)CC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2006.6	Semi standard non polar	33892256
Leucyl-Valine,2TMS,isomer #3	CC(C)CC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	1886.7	Standard non polar	33892256
Leucyl-Valine,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	1875.2	Semi standard non polar	33892256
Leucyl-Valine,2TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	1852.7	Standard non polar	33892256
Leucyl-Valine,3TMS,isomer #1	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	1992.6	Semi standard non polar	33892256
Leucyl-Valine,3TMS,isomer #1	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	1973.4	Standard non polar	33892256
Leucyl-Valine,3TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1880.6	Semi standard non polar	33892256
Leucyl-Valine,3TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	1937.9	Standard non polar	33892256
Leucyl-Valine,3TMS,isomer #3	CC(C)CC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2019.2	Semi standard non polar	33892256
Leucyl-Valine,3TMS,isomer #3	CC(C)CC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1989.4	Standard non polar	33892256
Leucyl-Valine,4TMS,isomer #1	CC(C)CC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2049.1	Semi standard non polar	33892256
Leucyl-Valine,4TMS,isomer #1	CC(C)CC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2083.4	Standard non polar	33892256
Leucyl-Valine,1TBDMS,isomer #1	CC(C)CC(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2013.6	Semi standard non polar	33892256
Leucyl-Valine,1TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)C	2043.9	Semi standard non polar	33892256
Leucyl-Valine,1TBDMS,isomer #3	CC(C)CC(N)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2003.6	Semi standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2276.5	Semi standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2224.2	Standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2246.0	Semi standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #2	CC(C)CC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2232.4	Standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #3	CC(C)CC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2423.8	Semi standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #3	CC(C)CC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2258.6	Standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2308.8	Semi standard non polar	33892256
Leucyl-Valine,2TBDMS,isomer #4	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2218.0	Standard non polar	33892256
Leucyl-Valine,3TBDMS,isomer #1	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2620.5	Semi standard non polar	33892256
Leucyl-Valine,3TBDMS,isomer #1	CC(C)CC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2519.0	Standard non polar	33892256
Leucyl-Valine,3TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2508.6	Semi standard non polar	33892256
Leucyl-Valine,3TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2482.7	Standard non polar	33892256
Leucyl-Valine,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C(C(=O)O)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	2664.3	Semi standard non polar	33892256
Leucyl-Valine,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C(C(=O)O)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	2516.7	Standard non polar	33892256
Leucyl-Valine,4TBDMS,isomer #1	CC(C)CC(C(=O)N(C(C(=O)O[Si](C)(C)C(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	2918.5	Semi standard non polar	33892256
Leucyl-Valine,4TBDMS,isomer #1	CC(C)CC(C(=O)N(C(C(=O)O[Si](C)(C)C(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	2780.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9600000000-4dc91f0eebd769e828e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9410000000-d5caf0f45560d852a388	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Valine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucyl-Valine 6V, Positive-QTOF	splash10-001r-9480000000-2871b4e5c60ab95c95b6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 10V, Positive-QTOF	splash10-01q0-4590000000-aa897793c9d02c5581b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 20V, Positive-QTOF	splash10-00ri-9200000000-5a5d378e06e91c1bcf6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 40V, Positive-QTOF	splash10-0avi-9000000000-8623f8e3ad8d764be2ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 10V, Negative-QTOF	splash10-004i-0590000000-0c806e72098845aafcd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 20V, Negative-QTOF	splash10-02dr-3950000000-43dda9439cc2f27c002d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 40V, Negative-QTOF	splash10-01b9-9700000000-f71bb60ba7eb5d3afd55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 10V, Positive-QTOF	splash10-001i-3290000000-b2664662484b638b90fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 20V, Positive-QTOF	splash10-000i-9200000000-fbb34876d352aa6ea7fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 40V, Positive-QTOF	splash10-060c-9000000000-9bbdc6365dbb6b55cc8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 10V, Negative-QTOF	splash10-004i-0090000000-a1fbed69bdbac78e9842	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 20V, Negative-QTOF	splash10-016u-4900000000-27f649e422a5950d6c71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Valine 40V, Negative-QTOF	splash10-0006-9100000000-96bcb2795734c0fbd77b	2021-09-23	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	obese	26505825	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Obesity
Haro C, Montes-Borrego M, Rangel-Zuniga OA, Alcala-Diaz JF, Gomez-Delgado F, Perez-Martinez P, Delgado-Lista J, Quintana-Navarro GM, Tinahones FJ, Landa BB, Lopez-Miranda J, Camargo A, Perez-Jimenez F: Two Healthy Diets Modulate Gut Microbial Community Improving Insulin Sensitivity in a Human Obese Population. J Clin Endocrinol Metab. 2016 Jan;101(1):233-42. doi: 10.1210/jc.2015-3351. Epub 2015 Oct 27. [PubMed:26505825 ]
Colorectal cancer
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

601665 (Obesity)
114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111965

KNApSAcK ID

Not Available

Chemspider ID

312585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

352038

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

Wallace RJ, McKain N: A survey of peptidase activity in rumen bacteria. J Gen Microbiol. 1991 Sep;137(9):2259-64. [PubMed:1748877 ]
De Felice M, Guardiola J, Lamberti A, Iaccarino M: Escherichia coli K-12 mutants altered in the transport systems for oligo- and dipeptides. J Bacteriol. 1973 Nov;116(2):751-6. [PubMed:4126826 ]
Tatemoto K, Mutt V: Chemical determination of polypeptide hormones. Proc Natl Acad Sci U S A. 1978 Sep;75(9):4115-9. [PubMed:279902 ]

Showing metabocard for Leucyl-Valine (HMDB0028942)

MOL for HMDB0028942 (Leucyl-Valine)

3D MOL for HMDB0028942 (Leucyl-Valine)

3D SDF for HMDB0028942 (Leucyl-Valine)

3D-SDF for HMDB0028942 (Leucyl-Valine)

PDB for HMDB0028942 (Leucyl-Valine)

3D PDB for HMDB0028942 (Leucyl-Valine)

SMILES for HMDB0028942 (Leucyl-Valine)

INCHI for HMDB0028942 (Leucyl-Valine)

Structure for HMDB0028942 (Leucyl-Valine)

3D Structure for HMDB0028942 (Leucyl-Valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra