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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:09 UTC

Update Date

2023-02-21 17:18:34 UTC

HMDB ID

HMDB0028700

Secondary Accession Numbers

HMDB28700

Metabolite Identification

Common Name

Alanylvaline

Description

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

Structure

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

HMDB0028700
     RDKit          3D
Alanylvaline
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4225    1.3635    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.3959   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.0451    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.8130   -0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4350   -0.3340   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -0.5460    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -1.1422    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.0668    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1632    0.8726    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.5851   -0.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.7373   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.9820   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -2.3206   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.1927    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.3668    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    2.3954    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.9190   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -0.9493    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.3209   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.7756    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -1.3202    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.1640   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.9499    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.6195    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.2509    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    1.3503    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.6176   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.2257   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -2.5672   -2.0179 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
  4 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END


  Mrv1652304062013212D          

 13 12  0  0  0  0            999 V2000
 2501.4333 2502.0498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4333 2501.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1562 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8689 2501.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1562 2499.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4415 2499.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8689 2499.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7186 2502.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0039 2502.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7186 2503.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1480 2502.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8628 2502.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1480 2503.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028700

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
LIWMQSWFLXEGMA-WDSKDSINSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35550647458459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.4922657517320337

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.760018087599107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8897681536658184

> <JCHEM_PKA_STRONGEST_BASIC>
8.388621131385031

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
46.7903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028700
     RDKit          3D
Alanylvaline
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4225    1.3635    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.3959   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.0451    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.8130   -0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4350   -0.3340   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -0.5460    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -1.1422    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.0668    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1632    0.8726    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.5851   -0.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.7373   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.9820   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -2.3206   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.1927    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.3668    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    2.3954    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.9190   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -0.9493    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.3209   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.7756    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -1.3202    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.1640   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.9499    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.6195    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.2509    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    1.3503    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.6176   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.2257   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -2.5672   -2.0179 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
  4 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  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    4669.3424670.493   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.3424668.952   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.6924668.207   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4672.0224668.975   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.6924666.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.3574665.894   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4672.0224665.894   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4668.0084671.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4666.6744670.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4668.0084672.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4670.6764671.261   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4672.0114670.493   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4670.6764672.802   0.000  0.00  0.00           O+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0028700
HETATM    1  C1  UNL     1      -1.422   1.364   0.999  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.830   0.396  -0.089  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.258  -0.045   0.136  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.910  -0.813  -0.109  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.435  -0.334  -0.358  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.438  -0.546   0.607  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.169  -1.142   1.667  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.814  -0.067   0.376  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.163   0.873   1.511  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.880   0.585  -0.906  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.282  -1.737  -1.200  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.493  -1.982  -2.116  1.00  0.00           O  
HETATM   13  O3  UNL     1      -2.539  -2.321  -1.167  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.975   1.193   1.931  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.322   1.367   1.156  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.685   2.395   0.647  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.789   0.919  -1.058  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.238  -0.949   0.753  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.720  -0.321  -0.854  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.818   0.776   0.601  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.968  -1.320   0.884  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.676   0.164  -1.234  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.482  -0.950   0.440  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.922   1.620   1.241  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.547   0.251   2.347  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.233   1.350   1.888  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.881   1.618  -0.794  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.653   0.226  -1.504  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.046  -2.567  -2.018  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   11   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9   10   23
CONECT    9   24   25   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0028700
     RDKit          3D
Alanylvaline
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4225    1.3635    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.3959   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.0451    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.8130   -0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4350   -0.3340   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -0.5460    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -1.1422    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.0668    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1632    0.8726    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.5851   -0.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.7373   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.9820   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -2.3206   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.1927    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.3668    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    2.3954    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.9190   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -0.9493    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.3209   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.7756    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -1.3202    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.1640   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.9499    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.6195    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.2509    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    1.3503    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.6176   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.2257   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -2.5672   -2.0179 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
  4 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AV	ChEBI
L-Ala-L-val	ChEBI
N-L-Alanyl-L-valine	ChEBI
a-V Dipeptide	HMDB
AV dipeptide	HMDB
Ala-val	HMDB
Alanine valine dipeptide	HMDB
Alanine-valine dipeptide	HMDB
Alanyl-valine	HMDB
L-Alanyl-L-valine	HMDB
N-Alanylvaline	HMDB
NSC 89603	HMDB
Alanylvaline	ChEBI

Chemical Formula

C₈H₁₆N₂O₃

Average Molecular Weight

188.227

Monoisotopic Molecular Weight

188.116092383

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid

CAS Registry Number

3303-45-5

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

InChI Key

LIWMQSWFLXEGMA-WDSKDSINSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73809 )

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	-2.49	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	53.7 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.5	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	8.39	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	4	ChemAxon
Refractivity	46.79 m³·mol⁻¹	ChemAxon
Polarizability	19.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.355	30932474
DeepCCS	[M-H]-	143.963	30932474
DeepCCS	[M-2H]-	177.476	30932474
DeepCCS	[M+Na]+	152.414	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	146.6	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	140.9	32859911
AllCCS	[M+Na-2H]-	142.4	32859911
AllCCS	[M+HCOO]-	144.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.61 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8438 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	259.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	851.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	68.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	275.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	255.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	448.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	616.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	173.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	815.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	402.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	207.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylvaline	CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O	2505.0	Standard polar	33892256
Alanylvaline	CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O	1518.6	Standard non polar	33892256
Alanylvaline	CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O	1585.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylvaline,1TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C	1608.9	Semi standard non polar	33892256
Alanylvaline,1TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O	1647.9	Semi standard non polar	33892256
Alanylvaline,1TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C	1598.0	Semi standard non polar	33892256
Alanylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1703.8	Semi standard non polar	33892256
Alanylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1667.7	Standard non polar	33892256
Alanylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.0	Standard polar	33892256
Alanylvaline,2TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1615.5	Semi standard non polar	33892256
Alanylvaline,2TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1737.2	Standard non polar	33892256
Alanylvaline,2TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	2348.6	Standard polar	33892256
Alanylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1672.2	Semi standard non polar	33892256
Alanylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1686.0	Standard non polar	33892256
Alanylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	2094.2	Standard polar	33892256
Alanylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1831.9	Semi standard non polar	33892256
Alanylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1705.2	Standard non polar	33892256
Alanylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2350.8	Standard polar	33892256
Alanylvaline,3TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1707.8	Semi standard non polar	33892256
Alanylvaline,3TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1769.0	Standard non polar	33892256
Alanylvaline,3TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1861.7	Standard polar	33892256
Alanylvaline,3TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1845.5	Semi standard non polar	33892256
Alanylvaline,3TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1784.7	Standard non polar	33892256
Alanylvaline,3TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2057.1	Standard polar	33892256
Alanylvaline,3TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1811.6	Semi standard non polar	33892256
Alanylvaline,3TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1818.0	Standard non polar	33892256
Alanylvaline,3TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2032.8	Standard polar	33892256
Alanylvaline,4TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1874.1	Semi standard non polar	33892256
Alanylvaline,4TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1897.7	Standard non polar	33892256
Alanylvaline,4TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1823.4	Standard polar	33892256
Alanylvaline,1TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C(C)(C)C	1846.1	Semi standard non polar	33892256
Alanylvaline,1TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O	1887.7	Semi standard non polar	33892256
Alanylvaline,1TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	1822.2	Semi standard non polar	33892256
Alanylvaline,2TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2136.0	Semi standard non polar	33892256
Alanylvaline,2TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2072.7	Standard non polar	33892256
Alanylvaline,2TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2319.4	Standard polar	33892256
Alanylvaline,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2062.3	Semi standard non polar	33892256
Alanylvaline,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2111.6	Standard non polar	33892256
Alanylvaline,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2465.1	Standard polar	33892256
Alanylvaline,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2139.5	Semi standard non polar	33892256
Alanylvaline,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2070.8	Standard non polar	33892256
Alanylvaline,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2291.3	Standard polar	33892256
Alanylvaline,2TBDMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2273.4	Semi standard non polar	33892256
Alanylvaline,2TBDMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2105.0	Standard non polar	33892256
Alanylvaline,2TBDMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2426.7	Standard polar	33892256
Alanylvaline,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2376.4	Semi standard non polar	33892256
Alanylvaline,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2331.1	Standard non polar	33892256
Alanylvaline,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2279.3	Standard polar	33892256
Alanylvaline,3TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](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	2504.9	Semi standard non polar	33892256
Alanylvaline,3TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](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	2363.0	Standard non polar	33892256
Alanylvaline,3TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](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	2360.5	Standard polar	33892256
Alanylvaline,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.4	Semi standard non polar	33892256
Alanylvaline,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2393.4	Standard non polar	33892256
Alanylvaline,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2341.1	Standard polar	33892256
Alanylvaline,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2744.6	Semi standard non polar	33892256
Alanylvaline,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2620.0	Standard non polar	33892256
Alanylvaline,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2315.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylvaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylvaline 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylvaline 35V, Positive-QTOF	splash10-0006-9000000000-0c63ed2ed3890d7eb039	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylvaline 35V, Negative-QTOF	splash10-006x-6900000000-6de901fbbf1d369746d9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 10V, Positive-QTOF	splash10-00du-3900000000-4adc341da7d4e35aba5c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 20V, Positive-QTOF	splash10-0006-9100000000-afd34d274e9ba0ba26e0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 40V, Positive-QTOF	splash10-05fr-9100000000-e3857d9a1c31ce443317	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 10V, Negative-QTOF	splash10-000i-0900000000-21f4c3992284aeb8b610	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 20V, Negative-QTOF	splash10-01bi-4900000000-5c1e30d48afb6f09b4c0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 40V, Negative-QTOF	splash10-00xs-9200000000-037e70c3f88aefa9d73a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 10V, Positive-QTOF	splash10-01bi-1900000000-64d94996d829e1b927cc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 20V, Positive-QTOF	splash10-006x-9400000000-daa10dcd217ebcf097a4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 40V, Positive-QTOF	splash10-0596-9000000000-7cd325362f1b7e130c3a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 10V, Negative-QTOF	splash10-000i-0900000000-d676b8effb22d51b94b8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 20V, Negative-QTOF	splash10-014i-4900000000-6e3d7a045cd7f9d54a27	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylvaline 40V, Negative-QTOF	splash10-006x-9000000000-2a6f678d49b0fc0c92da	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

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
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	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

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111757

KNApSAcK ID

Not Available

Chemspider ID

87399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96799

PDB ID

Not Available

ChEBI ID

73809

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

Cha MH, Kim KS, Suh D, Yoon Y: Effects of genetic polymorphism of uncoupling protein 2 on body fat and calorie restriction-induced changes. Hereditas. 2007 Nov;144(5):222-7. [PubMed:18031357 ]
Chen L, Morris K, Laybourn A, Elias D, Hicks MR, Rodger A, Serpell L, Adams DJ: Self-assembly mechanism for a naphthalene-dipeptide leading to hydrogelation. Langmuir. 2010 Apr 6;26(7):5232-42. doi: 10.1021/la903694a. [PubMed:19921840 ]
Nath M, Pokharia S, Eng G, Song X, Kumar A: New triorganotin (IV) derivatives of dipeptides as models for metal-protein interactions: synthesis, structural characterization and biological studies. Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jan;63(1):66-75. Epub 2005 Jun 9. [PubMed:15950528 ]
Negri L, Lattanzi R, Giannini E, Colucci MA, Mignogna G, Barra D, Grohovaz F, Codazzi F, Kaiser A, Kreil G, Melchiorri P: Biological activities of Bv8 analogues. Br J Pharmacol. 2005 Nov;146(5):625-32. [PubMed:16113687 ]

Showing metabocard for Alanylvaline (HMDB0028700)

MOL for HMDB0028700 (Alanylvaline)

3D MOL for HMDB0028700 (Alanylvaline)

3D SDF for HMDB0028700 (Alanylvaline)

3D-SDF for HMDB0028700 (Alanylvaline)

PDB for HMDB0028700 (Alanylvaline)

3D PDB for HMDB0028700 (Alanylvaline)

SMILES for HMDB0028700 (Alanylvaline)

INCHI for HMDB0028700 (Alanylvaline)

Structure for HMDB0028700 (Alanylvaline)

3D Structure for HMDB0028700 (Alanylvaline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra